@article{yang_mokhtari_jaykus_morales_cates_cowen_2006, title={Consumer phase risk assessment for Listeria monocytogenes in deli meats}, volume={26}, DOI={10.1111/j.1539-6924.2006.00071.x}, number={1}, journal={Risk Analysis}, author={Yang, H. and Mokhtari, A. and Jaykus, L. A. and Morales, R. A. and Cates, S. C. and Cowen, P.}, year={2006}, pages={89–103} }
 @article{mokhtari_moore_yang_jaykus_morales_cates_cowen_2006, title={Consumer-phase Salmonella enterica serovar Enteritidis risk assessment for egg-containing food products}, volume={26}, ISSN={["1539-6924"]}, DOI={10.1111/j.1539-6924.2006.00759.x}, abstractNote={We describe a one‐dimensional probabilistic model of the role of domestic food handling behaviors on salmonellosis risk associated with the consumption of eggs and egg‐containing foods. Six categories of egg‐containing foods were defined based on the amount of egg contained in the food, whether eggs are pooled, and the degree of cooking practiced by consumers. We used bootstrap simulation to quantify uncertainty in risk estimates due to sampling error, and sensitivity analysis to identify key sources of variability and uncertainty in the model. Because of typical model characteristics such as nonlinearity, interaction between inputs, thresholds, and saturation points, Sobol's method, a novel sensitivity analysis approach, was used to identify key sources of variability. Based on the mean probability of illness, examples of foods from the food categories ranked from most to least risk of illness were: (1) home‐made salad dressings/ice cream; (2) fried eggs/boiled eggs; (3) omelettes; and (4) baked foods/breads. For food categories that may include uncooked eggs (e.g., home‐made salad dressings/ice cream), consumer handling conditions such as storage time and temperature after food preparation were the key sources of variability. In contrast, for food categories associated with undercooked eggs (e.g., fried/soft‐boiled eggs), the initial level of Salmonella contamination and the log10 reduction due to cooking were the key sources of variability. Important sources of uncertainty varied with both the risk percentile and the food category under consideration. This work adds to previous risk assessments focused on egg production and storage practices, and provides a science‐based approach to inform consumer risk communications regarding safe egg handling practices.}, number={3}, journal={RISK ANALYSIS}, author={Mokhtari, Amirhossein and Moore, Christina M. and Yang, Hong and Jaykus, Lee-Ann and Morales, Roberta and Cates, Sheryl C. and Cowen, Peter}, year={2006}, month={Jun}, pages={753–768} }
 @article{gupta_yang_parsons_2002, title={Ab initio analysis of silyl precursor physisorption and hydrogen abstraction during low temperature silicon deposition}, volume={496}, ISSN={["0039-6028"]}, url={http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000173286100016&KeyUID=WOS:000173286100016}, DOI={10.1016/S0039-6028(01)01467-4}, abstractNote={Abstract The energetics of silyl (SiH 3 ) precursor surface adsorption and hydrogen abstraction on a monohydride terminated silicon surface are described. The abstraction of surface hydrogen by H radicals is more exothermic, and proceeds with a smaller kinetic barrier than H abstraction by silyl. Surface adsorption and abstraction were analyzed using both multi-parent configuration interaction (CI) and several density functional approaches using the Si 4 H 10 cluster representing a monohydride terminated silicon (1 1 1) surfaces, and results from the two techniques are critically compared and evaluated. Hydrogen abstraction by H is found to proceed through a kinetic barrier that is between 0 kcal/mol predicted by DFT and 7.2 kcal/mol determined from CI, consistent with experimental values of ∼2 kcal/mol. The barrier height for H abstraction by silyl (without zero point and H tunneling corrections) is determined to be between 4.1 kcal/mol calculated using DFT, and 14.2 kcal/mol determined from the multi-parent CI. These calculations indicate that during typical low temperature silicon deposition processes, H abstraction by impinging hydrogen atoms dominates H abstraction by SiH 3 and plays an important role in creation of surface dangling bonds. None of the Si–H/silyl potential energy surfaces obtained from CI and DFT methods show evidence for stable physisorbed three-center Si–H–(SiH 3 ) p bond, which is commonly presumed in several models of silicon thin film deposition. We discuss these results in relation to experimental analysis of surface diffusion kinetics in film deposition, and suggest alternate growth models, including H-mediated Si–Si bond breaking and/or direct silyl insertion, to describe activated low temperature silicon-based film deposition.}, number={3}, journal={SURFACE SCIENCE}, author={Gupta, A and Yang, H and Parsons, GN}, year={2002}, month={Jan}, pages={307–317} }
 @article{lucovsky_yang_niimi_keister_rowe_thorpe_phillips_2000, title={Intrinsic limitations on device performance and reliability from bond-constraint induced transition regions at interfaces of stacked dielectrics}, volume={18}, number={3}, journal={Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures}, author={Lucovsky, G. and Yang, H. and Niimi, H. and Keister, J. W. and Rowe, J. E. and Thorpe, M. F. and Phillips, J. C.}, year={2000}, pages={1742–1748} }
 @article{yang_niimi_keister_lucovsky_2000, title={The effects of interfacial sub-oxide transition regions and monolayer level nitridation on tunneling currents in silicon devices}, volume={21}, ISSN={["0741-3106"]}, DOI={10.1109/55.821673}, abstractNote={Direct tunneling (D-T) in Si metal-oxide-semiconductor (MOS) devices having 1.8 to 3 nm thick gate oxides is reduced approximately tenfold by monolayer Si-dielectric interface nitridation with respect to devices with nonnitrided interfaces. The reduction is independent of gate oxide-equivalent thickness, and gate or substrate injection, and extends into the Fowler-Nordheim tunneling (F-N-T) regime for thicker oxides as well. A barrier layer model, including sub-oxide transition regions, has been developed for the interface electronic structure for tunneling calculations using X-ray photoelectron spectroscopy data. These calculations provide a quantitative explanation for the observed tunneling current reductions.}, number={2}, journal={IEEE ELECTRON DEVICE LETTERS}, author={Yang, H and Niimi, H and Keister, JW and Lucovsky, G}, year={2000}, month={Feb}, pages={76–78} }
 @article{yang_sanz_wang_whitten_1999, title={Adsorption energetics of NO and CO on Pt(111)}, volume={10}, ISSN={["1572-8862"]}, DOI={10.1023/A:1021965310593}, number={4}, journal={JOURNAL OF CLUSTER SCIENCE}, author={Yang, H and Sanz, JF and Wang, Y and Whitten, JL}, year={1999}, month={Dec}, pages={581–590} }
 @article{yang_whitten_1999, title={Reaction and adsorption energetics of CN+O -> OCN on nickel}, volume={458}, DOI={10.1016/s0166-1280(98)00356-x}, abstractNote={The reaction energetics of O+CN→OCN on Ni(100) are studied using an ab initio embedding theory. The Ni(100) surface is modeled as a three-layer, 30-atom cluster with the Ni atoms fixed at bulk lattice sites. Adsorption geometries of CN and OCN, both N-bonded and O-bonded in an end-on geometry with the molecular axis perpendicular to the surface and in a side-on geometry, are considered in the present study. Our calculations show that the molecular axis of OCN is normal to the surface and that the most stable adsorption site is the fourfold one with adsorption energies of 103 kcal mol−1 for the N-bonded OCN and 87 kcal mol−1 for the O-bonded OCN, respectively. The bridge and atop sites are about 3 and 10 kcal mol−1 less stable. The adsorption energy for the side-on bonded OCN with the molecular axis parallel to the surface is 84 kcal mol−1. The present calculations also show that CN is able to bind to the surface either via the carbon, or the nitrogen, or in a side-on geometry with very small differences in total energy, ≤2 kcal mol−1. It was found that CN is nearly free to rotate to other geometries over very small energy barriers, ≤2 kcal mol−1. With O coadsorbed at a fourfold site, the adsorption of CN at the next nearest bridge or on-top sites is energetically more favorable than adsorption at the adjacent fourfold site, and the C–N bond is perpendicular to the surface. The reaction of O+CN→OCN on Ni(100) has an energy barrier via the Langmuir–Hinshelwood mechanism, but no energy barrier via the Eley–Rideal process. The formation of surface OCN is due to the formation of a C–O bond by the interaction between the adsorbed O and the C atom of cyanide.}, number={1-2}, journal={Journal of Molecular Structure [including Theochem]}, author={Yang, H. and Whitten, Jerry}, year={1999}, pages={131–142} }
 @article{wu_niimi_yang_lucovsky_fair_1999, title={Suppression of boron transport out of p(+) polycrystalline silicon at polycrystalline silicon dielectric interfaces}, volume={17}, number={4}, journal={Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures}, author={Wu, Y. and Niimi, H. and Yang, H. and Lucovsky, G. and Fair, R. B.}, year={1999}, pages={1813–1822} }
 @inbook{whitten_yang_1999, title={Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum}, ISBN={9780841236103 9780841217096}, ISSN={0097-6156 1947-5918}, url={http://dx.doi.org/10.1021/bk-1999-0721.ch021}, DOI={10.1021/bk-1999-0721.ch021}, abstractNote={Ethylene production from ethyl adsorbed on nickel and platinum surfaces is investigated using first-principles theory. Calculations are based on an embedded cluster formalism that permits an accurate determination of energies and adsorbate structure. The key issue is the nature of the activation barrier associated with the transfer of a beta hydrogen to the metal surface. The minimum energy pathway is found to require an initial repulsive interaction with the surface in which the adsorbed ethyl fragment is tilted until there is a slight penetration of the electron density of the metal surface by the ethyl beta hydrogen. The H atom can then be transferred from this more energetic configuration with an overall activation energy of 17 kcal/mol for Ni(100) and 14 kcal/mol for Pt(100). Differences between nickel and platinum are discussed.}, booktitle={ACS Symposium Series}, publisher={American Chemical Society}, author={Whitten, J. L. and Yang, H.}, year={1999}, month={Apr}, pages={274–285} }
 @article{whitten_yang_1999, title={Theoretical studies of surface reactions on metals. I. Ethyl to ethylene conversion on Ni(1 0 0). II. Photodissociation of methane on platinum}, volume={50}, ISSN={["0920-5861"]}, DOI={10.1016/S0920-5861(98)00494-5}, abstractNote={The goal of this research is the development and application of theoretical techniques that will provide a molecular level understanding of surface processes, especially reaction mechanisms and energetics. Electronic structures are described by an ab initio embedding formalism that permits an accurate determination of energies and adsorbate structure. An overview of the theoretical method is presented and applications to catalytic and photochemical reactions on nickel and platinum surfaces are discussed. Preliminary studies of ethylene production from ethyl adsorbed on nickel are reported. A second study concerns the photodissociation of methane physisorbed on platinum. Results are reported for a methane molecule interacting with a Pt ring model of the surface. Configuration interaction theory is used to sort out states resulting from electron attachment to methane from lower energy states that correspond to metal excitations. A mechanism is proposed for the photodissociation process.}, number={3-4}, journal={CATALYSIS TODAY}, author={Whitten, JL and Yang, H}, year={1999}, month={May}, pages={603–612} }
 @article{yang_lucovsky_1998, title={A unified chemical bonding model for defect generation in a-SiH: Photo-induced defects in photovoltaic devices and current-induced defects in TFTs}, volume={37}, ISSN={["0021-4922"]}, DOI={10.1143/JJAP.37.1082}, abstractNote={ 
    Generation of metastable neutral and charged defects in hydrogenated amorphous silicon (a-Si:H)    by reactions involving changes in H-atom bonding arrangements has been studied by ab initio    calculations applied to small molecules. A unified defect generation model has been developed in    which reactions pathways for photo-induced defect generation in PV devices are initiated by    hole-electron pair recombination and/or deep trapping, and in thin film transistor (TFT) devices by electron trapping.    Reactions pathways are proposed for intrinsic processes involving only Si and H-atoms, as well as    extrinsic processes involving O and NH impurities as well. In photovoltaic (PV) devices, defect generation    includes the creation of neutral and charged defects and involves displacive rather than diffusive    hydrogen motion, thereby ensuing metastability. The positively charged defects are associated with    over-coordinated H-, O- and N-atoms. In TFT devices, defect generation results from electron    trapping in anti-bonding orbitals of Si–H groups, and includes the formation of neutral and    negatively charged Si-atom dangling bonds. 
    }, number={3B}, journal={JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS}, author={Yang, H and Lucovsky, G}, year={1998}, month={Mar}, pages={1082–1090} }
 @article{yang_whitten_1998, title={Chemisorption of OCN on Ni(100) - an ab initio study}, volume={401}, ISSN={["0039-6028"]}, DOI={10.1016/S0039-6028(97)00905-9}, abstractNote={The chemisorption of cyanate (OCN) on Ni(100) is studied using an ab initio embedding theory. The Ni(100) surface is modeled as a three-layer, 30-atom cluster with the Ni atoms fixed at bulk lattice sites. Three adsorbed OCN species, both N-bonded and O-bonded OCN in an end-on geometry with the molecular axis perpendicular to the surface and in a side-on geometry with OCN bond parallel to the surface are considered in the present study. The isocyanate-N species at the fourfold site is the most stable. Calculated adsorption energies are 103, 99, and 90 kcal mol−1 at the fourfold, bridge, and atop sites for the N-bonded OCN, respectively. For the cyanate-O species, calculated adsorption energies are 87, 84, and 77 kcal mol−1 at the fourfold, bridge, and atop sites, respectively. For the side-on bonded OCN with the molecular axis parallel to the surface, the adsorption energy is calculated to be 84 kcal mol−1. Breaking the linearity of the C–N–O bond destabilizes the adsorbed OCN. Dipole moment curves show that the OCN bonding to the surface is largely ionic. The C-bonded ONC species (–C–NO) at the fourfold site is energetically much less stable than the isocyanate-N by 75 kcal mol−1. The reaction of CN+O→OCN on Ni(100) is predicted to be very exothermic.}, number={3}, journal={SURFACE SCIENCE}, author={Yang, H and Whitten, JL}, year={1998}, month={Apr}, pages={312–321} }
 @article{lucovsky_yang_massoud_1998, title={Heterointerface dipoles: Applications to (a) Si-SiO2, (b) nitrided Si-N-SiO2, and (c) SiC-SiO2 interfaces}, volume={16}, number={4}, journal={Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures}, author={Lucovsky, G. and Yang, H. and Massoud, H. Z.}, year={1998}, pages={2191–2198} }
 @article{lupke_busch_meyer_kurz_brandt_yang_trampert_ploog_lucovsky_1998, title={Interface electronic transition observed by optical second-harmonic spectroscopy in beta-GaN/GaAs(001) heterostructures}, volume={57}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.57.3722}, abstractNote={Optical second-harmonic spectroscopy was used to probe the interface electronic structure of highly mismatched $\ensuremath{\beta}\ensuremath{-}GaN/GaAs(001)$ heterostructures in the vicinity of the ${E}_{0}$ interband critical point of $\ensuremath{\beta}\ensuremath{-}\mathrm{G}\mathrm{a}\mathrm{N}$. The resonance energy of both bulk and interface two-photon ${E}_{0}$ transitions from layers between 1- and 100-nm thickness are identical, indicating the absence of appreciable amounts of strain and electric fields in this materials system. This finding is in striking contrast to observations made for other materials systems, including ZnSe/GaAs and ${\mathrm{SiO}}_{2}/\mathrm{S}\mathrm{i}$, where large shifts of several 10 meV with respect to the bulk values have been found.}, number={7}, journal={PHYSICAL REVIEW B}, author={Lupke, G and Busch, O and Meyer, C and Kurz, H and Brandt, O and Yang, H and Trampert, A and Ploog, KH and Lucovsky, G}, year={1998}, month={Feb}, pages={3722–3725} }
 @article{lucovsky_yang_1998, title={Reaction pathways for intrinsic and extrinsic defect metastability in light-soaked hydrogenated amorphous silicon - the Staebler-Wronski effect}, volume={230 (part A)}, number={1998 May}, journal={Journal of Non-crystalline Solids}, author={Lucovsky, G. and Yang, H.}, year={1998}, pages={281–286} }
 @article{yang_lucovsky_1998, title={Stability of Si-O-F low-K dielectrics: Attack by water molecules as function of near-neighbor Si-F bonding arrangements}, volume={16}, ISSN={["0734-2101"]}, DOI={10.1116/1.581181}, abstractNote={Ab initio configuration interaction calculations have been previously used to account for the relatively large decreases in the static dielectric constant of Si-O-F alloys with low alloy concentrations of F atoms, ∼22% for F concentrations of ∼10 at. %. The present study addresses the stability of these alloy films with respect to attack of Si-F bonds by water molecules. The present calculations show that the reaction: H2O+2Si-F→2HF+Si-O-Si is exothermic by about 0.7 eV. Our calculations focus on the reaction energetics and geometries as a function of the distance between the F atoms of the Si-F groups and water molecules. Combining these calculations for interactions with H2O with a statistical model of bonding in the alloy films as presented in our previous article, an upper limit for chemically stable F corporation has been determined to be ∼10–12 at. % F, which corresponds to static dielectric constant of 3.2–3.4.}, number={3}, journal={JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS}, author={Yang, H and Lucovsky, G}, year={1998}, pages={1525–1528} }
 @article{yang_1997, title={Ab initio embedding studies of chemisorption on metal surfaces - interaction of small C-N containing molecules with Ni(111)}, volume={119}, ISSN={["1381-1169"]}, DOI={10.1016/S1381-1169(96)00506-7}, abstractNote={This paper briefly describes a theoretical approach for treating chemisorption and surface reactions on metal surfaces. Electronic structures are described by an ab initio configuration interaction embedding theory that allows one to calculate accurately the reaction energetics and adsorption geometries. Adsorption studies of CN, HCN, HNC, CNH2 and HCNH molecules on Ni(111) are reported. The present calculations show that CN is able to bind to the surface either via the C, or N, or in a side-on geometry with very small differences in total energy (≈ 2 kcal/mol). Adsorption energies at 3-fold, bridge and atop sites are comparable, 113–115 kcal/mol, with the fcc 3-fold site more favorable over other adsorption sites by 2 kcal/mol. Within an energy range of 5 kcal/mol, the CN molecule is free to rotate to other geometries. Both HCN and HNC bind to the surface in an end-on geometry with the molecular axis perpendicular to the surface. The calculated adsorption energy for the end-on HCN is 18, and 11 kcal/mol for the end-on HNC. The side-on bonded HCN and HNC with the CN bond parallel to the surface are energetically less stable than the corresponding end-on bonded species. Both CNH2 and HCNH strongly bind to the surface with HCNH more stable by 32 kcal/mol. CNH2 is adsorbed at a bridge site via the C atom. Both C and N atoms in HCNH are involved in bonding to the surface with the CN bond parallel to the surface.}, number={1-3}, journal={JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL}, author={Yang, H}, year={1997}, month={May}, pages={425–436} }
 @inbook{yang_1997, title={Ab initio studies of adsorption and coadsorption on metal surfaces}, volume={1}, booktitle={Recent research development in physical chemistry}, publisher={India: Transworld Research Network}, author={Yang, H.}, year={1997}, pages={241–253} }
 @article{yang_whitten_1997, title={Adsorption of SH and OH and coadsorption of S, O and H on Ni(111)}, volume={370}, ISSN={["0039-6028"]}, DOI={10.1016/S0039-6028(96)00968-5}, abstractNote={The adsorption of SH and OH radicals on Ni(111) is treated using an ab initio embedding theory. The Ni(111) surface is modeled as a three-layer, 28-atom cluster with the Ni atoms fixed at bulk lattice sites. The Ni(111) energy surface is very flat for SH adsorption if the H tilt angle is allowed to vary. At both atop and bridge sites, the SH axis is tilted away from the surface normal by 70°, resulting in the sulfur atom being sp3-hybridized and the adsorption energy being 59 kcal mol−1. For SH at the three-fold site, the SH axis is normal to the surface, the sulfur is sp-hybridized, and the adsorption energy is 58 kcal mol−1. OH is preferentially adsorbed at the three-fold site. The calculated adsorption energy is 90 kcal mol−1 and the OH axis is perpendicular to the surface. OH adsorption at the atop and bridge sites is 16 and 5 kcal mol−1 less stable than at the three-fold site, respectively. Atomic H, O and S are preferentially adsorbed at the three-fold site. The calculated adsorption energies are 62, 92 and 87 kcal mol−1, for H, O and S, respectively. The calculated adsorbateNi bond distances of 1.86 Å for H, 1.86 Å for O and 2.29 Å for S are in good agreement with experimental data. SH and OH bonding to the surface involves a combination of ionic and covalent contributions and substantial mixing with the Ni 3d orbitals. Dipole-moment calculations indicate strong ionic bonding for the atomic ONi system and ionic plus covalent character for the atomic SNi interactions. Adsorption of S and O at the three-fold site blocks H adsorption at the nearby surface. Moving H away from the S or O adatom reduces the repulsion. The dissociation of SHad → Sad + Had is calculated to be exothermic by 5 kcal mol−1 and OHad → Oad + Had to be endothermic by 30 kcal mol−1 for infinite separation between S, O and H.}, number={2-3}, journal={SURFACE SCIENCE}, author={Yang, H and Whitten, JL}, year={1997}, month={Jan}, pages={136–154} }
 @article{yang_whitten_huberty_madix_1997, title={Coadsorption of CO and CH3O on Ni(100)}, volume={375}, ISSN={["0039-6028"]}, DOI={10.1016/S0039-6028(96)01283-6}, abstractNote={Abstract The coadsorption of CO and CH3O on Ni(100) is treated using an ab initio embedding theory, modeling the lattice as a 30-atom, three layer cluster. Self-consistent-field and configuration interaction calculations carried out on a local surface region permit an accurate description of bonding at the surface. The 3d orbitals are explicitly used for six Ni atoms in the local surface region. The calculated adsorption energy for methoxy at a four-fold site on the Ni(100) surface is 92 kcal mol−1 with an O-surface distance of 1.32 A. The methoxy CO axis is nearly perpendicular to the surface, tilted only 5° from the surface normal. The calculated adsorption energy for methoxy at a four-fold site with CO coadsorbed at an adjacent four-fold site is 100 kcal mol−1 for an O-surface equilibrium distance of 1.34 A. In this case, the methoxy is found to be tilted with the CO axis inclined 25° away from the surface normal. For perpendicular CH3O there is a repulsive interaction between the methoxy hydrogens and the CO oxygen. Calculated methoxy CO stretching frequencies are 1020 cm−1 on Ni(100) and 970 cm−1 on coadsorption with CO. The methoxy 5a1, 1e and 2e orbitals are the orbitals principally involved in bonding with the surface. The dipole moment derivative with respect to the O-surface distance, d μ d R , at a tilt angle of 25° is −0.87, indicating very ionic bonding. Coadsorption of CO causes the methoxy CO axis to tilt, increases the adsorption energy of CH3O, and induces change in the charge distribution of methoxy carbon and hydrogens.}, number={2-3}, journal={SURFACE SCIENCE}, author={Yang, H and Whitten, JL and Huberty, JS and Madix, RJ}, year={1997}, month={Apr}, pages={268–280} }
 @article{yang_whitten_1997, title={Energetics of adsorption and coadsorption of CN and O on Ni(100)}, volume={107}, ISSN={["0021-9606"]}, DOI={10.1063/1.475003}, abstractNote={The adsorption of cyanide (CN) and the coadsorption of CN+O on Ni(100) are treated using an ab initio embedding theory. The Ni(100) surface is modeled as a three-layer, 30-atom cluster with the Ni atoms fixed at bulk lattice sites. The present calculations show that CN is able to bind to the surface either via the carbon, or nitrogen, or in a side-on geometry with very small differences in total energy, ⩽2 kcal/mol. Adsorption energies at fourfold, bridge and atop sites are comparable. For N-bonded CN, the adsorption energy is 114 kcal/mol at the most favorable (fourfold) site. For C-bonded CN, the adsorption energy is 115 kcal/mol at the most favorable (atop) site. For the side-on bonded CN, the calculated adsorption energy is 113 kcal/mol. Although CN is strongly bound to the surface, the molecule is nearly free to rotate to other geometries over very small energy barriers, ⩽2 kcal/mol. Dipole moment calculations show that the bonding of CN to the Ni surface is largely ionic. On coadsorption of CN+O on Ni(100), the adsorbed atomic oxygen tends to block CN adsorption at the nearby surface sites. With O coadsorbed at a fourfold site, the adsorption of CN at the next nearest bridge or on-top sites are energetically more favorable than adsorption at the adjacent fourfold site, and the C–N bond is perpendicular to the surface. It is predicted that the reaction of O+CN→OCN is exothermic and the formation of surface OCN is due to the formation of C–O bond by the interaction between the adsorbed O and the C atom of adsorbed CN.}, number={20}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Yang, H and Whitten, JL}, year={1997}, month={Nov}, pages={8518–8524} }
 @article{yang_whitten_1997, title={Energetics of hydroxyl and influence of coadsorbed oxygen on metal surfaces}, volume={101}, ISSN={["1089-5647"]}, DOI={10.1021/jp9702311}, abstractNote={The adsorption of the hydroxyl (OH) radical on Ni(100), Ni(111), and Fe(110) and coadsorption of OH + O on Ni(100) are treated using an ab initio configuration interaction embedding theory. The metal surfaces are modeled as a 30-atom cluster for Ni(100), a 28-atom cluster for Ni(111), and a 40-atom cluster for Fe(110), with the Ni and Fe atoms fixed at bulk lattice sites. The high-symmetry sites are found to be the most stable sites for OH adsorption with the H−O axis perpendicular to the surface. Calculated adsorption energies for OH are 94 kcal/mol at a hollow 4-fold site on Ni(100), 90 kcal/mol at a hollow 3-fold site on Ni(111), and 94 kcal/mol at a long-bridge site on Fe(110). On coadsorption of OH + O on Ni(100), the adsorbed atomic oxygen inhibits OH adsorption at the nearby surface sites. The adsorption energy of OH at a 4-fold site with O coadsorbed at the adjacent 4-fold site is 62 kcal/mol, and the OH axis can be tilted up to 50° toward O without an appreciable energy increase, indicating an at...}, number={20}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Yang, H and Whitten, JL}, year={1997}, month={May}, pages={4090–4096} }
 @article{lucovsky_yang_1997, title={Fluorine atom induced decreases to the contribution of infrared vibrations to the static dielectric constant of Si-O-F alloy films}, volume={15}, ISSN={["0734-2101"]}, DOI={10.1116/1.580717}, abstractNote={Si–O–F alloy films deposited by chemical vapor deposition have static dielectric constants, εs, significantly reduced with respect to those of similarly prepared SiO2, ∼3.2 to 3.4 as compared to 4.0 to 4.2. Infrared absorption spectra provide a basis modeling the molecular structure of these alloys, as well as helping to identify microscopic mechanisms responsible for static dielectric constant reductions. Contributions of electronic and vibrational transitions to εs are discussed in terms of an empirical chemical bonding model. Ab initio calculations are then used to identify inductive effects of Si–F bonds on the properties of Si–O–Si groups that are back-bonded to the Si atom of that Si–F group. The ab initio calculations provide a theoretical framework for understanding why relatively low concentrations of F atoms; ∼10–12 at. %, produce significant decreases in εs, ∼22%, as reported for the Si–O–F alloys.}, number={3}, journal={JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS}, author={Lucovsky, G and Yang, H}, year={1997}, pages={836–843} }
 @article{lucovsky_yang_jing_whitten_1997, title={Hydrogen atom participation in metastable defect formation at Si-SiO2 interfaces}, volume={117}, ISSN={["0169-4332"]}, DOI={10.1016/S0169-4332(97)80077-3}, abstractNote={This paper discusses mechanisms for defect metastability with H atom participation at SiSiO2 interfaces as in field effect transistors. Reaction pathways are associated with differences in defect bonding properties between positively charged (i) Si atoms and (ii) O and N atoms. Defect reaction equations, supported by quantum chemistry calculations, are presented. The metastable defects emphasized here are created by hole trapping followed by H atom attachment.}, number={1997 June}, journal={APPLIED SURFACE SCIENCE}, author={Lucovsky, G and Yang, H and Jing, Z and Whitten, JL}, year={1997}, month={Jun}, pages={192–197} }
 @article{lucovsky_yang_1997, title={Local atomic bonding in fluorinated silicon oxides: Bond-ionicity-controlled contributions of infrared-active vibrations to the static dielectric constant}, volume={36}, ISSN={["0021-4922"]}, DOI={10.1143/JJAP.36.1368}, abstractNote={ 
   There is considerable interest in insulating films with static dielectric    constants lower than that of  SiO2. One alloy system that has attracted    much recent attention is F-doped  SiO2 or Si–O–F. This paper i) reviews the    published experimental results for the infrared optical properties of    Si–O–F alloys, ii) discusses the bonding arrangements of F atoms in the     SiO2 network structure, iii) develops a procedure for characterizing the    composition of these materials in a pseudo-binary alloy notation, iv)    explains the reductions in the dielectric constant induced by F atoms in    terms of bond-ionicity-controlled contributions from electronic and    vibrational dipole transitions, and v) addresses briefly the chemical    stability of the films. 
   }, number={3B}, journal={JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS}, author={Lucovsky, G and Yang, H}, year={1997}, month={Mar}, pages={1368–1373} }
 @article{yang_lucovsky_1997, title={Local dipole field contributions to bond-stretching silicon-hydrogen vibrational modes on flat and vicinal Si(111) surfaces}, volume={4}, ISSN={["0218-625X"]}, DOI={10.1142/S0218625X97000985}, abstractNote={ Bond-stretching frequencies for bonded-H (and D) on flat and vicinal Si(111) surfaces have been calculated using a model that includes (i) short range valence forces and (ii) dynamic effects due to dipole–dipole interactions. Dipole–dipole interactions have been calculated exactly for flat surfaces, and for vicinal surfaces off-cut in the [Formula: see text] and [Formula: see text] directions terminated respectively by monohydride, Si–H, and dihydride, Si–H 2, bonding at the step edges. Using short range force constants and effective charges obtained from isolated Si–H and Si–H 2 stretching modes in hydrogenated amorphous Si, a-Si:H, as input parameters, the calculated coupled mode frequencies are in excellent agreement with experiment, i.e. using 5 empirical parameters, 16 frequencies in the range of 1500–2150 cm-1 are fit to better than 0.14%, or ±2–3 cm-1. }, number={5}, journal={SURFACE REVIEW AND LETTERS}, author={Yang, HY and Lucovsky, G}, year={1997}, month={Oct}, pages={891–896} }
 @article{lucovsky_banerjee_hinds_claflin_koh_yang_1997, title={Minimization of sub-oxide transition regions at Si-SiO2 interfaces by 900 degrees C rapid thermal annealing}, volume={36}, ISSN={["0167-9317"]}, DOI={10.1016/s0167-9317(97)00049-x}, abstractNote={Abstract Combining previously reported optical second harmonic generation (SHG) data with i) newly-reported X-ray photoelectron spectroscopy (XPS) data and ii) the Auger electron spectroscopy (AES) results presented in this paper demonstrates that interfacial sub-oxide bonding (SiOx, x}, number={1-4}, journal={MICROELECTRONIC ENGINEERING}, author={Lucovsky, G and Banerjee, A and Hinds, B and Claflin, B and Koh, K and Yang, H}, year={1997}, month={Jun}, pages={207–210} }
 @article{lucovsky_yang_jing_whitten_1997, title={The role of hydrogen atoms in metastable defect formation at Si-SiO2 interfaces and in hydrogenated amorphous Si (a-Si:H)}, volume={159}, number={1997}, journal={Physica Status Solidi. A, Applications and Materials Science}, author={Lucovsky, G. and Yang, H. and Jing, Z. and Whitten, J. L.}, year={1997}, pages={5–10} }