@article{wang_lu_zhao_bernholc_2006, title={Resonant coupling and negative differential resistance in metal/ferrocenyl alkanethiolate/STM structures}, volume={74}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.74.195430}, abstractNote={Recent experimental studies demonstrated that self-assembled molecules sandwiched between metallic contacts can perform logic functions based on negative differential resistance NDR. To understand the mechanism of NDR, the electronic structure and transport properties of one such junction, ferrocenyl alkanethiolate attached to a gold surface and probed with a scanning tunneling microscope tip, are investigated by large scale ab initio calculations. The I-V characteristics show strong NDR features at both positive and negative biases, in good agreement with the experimental data. The voltage-dependent transmission, potential drop profile, and molecular level alignment under bias suggest that the ferrocenyl group acts like a quantum dot and that the NDR features are due to resonant coupling between the highest occupied molecular orbital and the density of states of gold leads. The strength of the individual NDR peaks can be tuned by changing the tunneling distance or using suitable spacer layers.}, number={19}, journal={PHYSICAL REVIEW B}, author={Wang, Shuchun and Lu, Wenchang and Zhao, Qingzhong and Bernholc, J.}, year={2006}, month={Nov} }
 @article{zhao_buongiorno nardelli_lu_bernholc_2005, title={Carbon Nanotube−Metal Cluster Composites:  A New Road to Chemical Sensors?}, volume={5}, ISSN={1530-6984 1530-6992}, url={http://dx.doi.org/10.1021/nl050167w}, DOI={10.1021/nl050167w}, abstractNote={Novel carbon nanotube-metal cluster structures are proposed as prototype systems for molecular recognition at the nanoscale. Ab initio calculations show that already the bare nanotube cluster system displays some specificity because the adsorption of ammonia on a carbon nanotube-Al cluster system is easily detected electrically, while diborane adsorption does not provide an electrical signature. Since there are well-established procedures for attaching molecular receptors to metal clusters, these results provide a "proof-of-principle" for the development of novel, high-specificity molecular sensors.}, number={5}, journal={Nano Letters}, publisher={American Chemical Society (ACS)}, author={Zhao, Q. and Buongiorno Nardelli, M. and Lu, W. and Bernholc, J.}, year={2005}, month={May}, pages={847–851} }
 @article{zhao_nardelli_bernholc_2002, title={Ultimate strength of carbon nanotubes: A theoretical study}, volume={65}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.65.144105}, abstractNote={The ultimate strength of carbon nanotubes is investigated by large-scale quantum calculations. While the formation energy of strain-induced topological defects determines the thermodynamic limits of the elastic response and of mechanical resistance to applied tension, it is found that the activation barriers for the formation of such defects are much larger than estimated previously. The theoretical results indicate a substantially greater resilience and strength, and show that the ultimate strength limit of carbon nanotubes has yet to be reached experimentally. Nanotubes are indeed the strongest material known.}, number={14}, journal={PHYSICAL REVIEW B}, author={Zhao, QZ and Nardelli, MB and Bernholc, J}, year={2002}, month={Apr} }
 @article{bernholc_briggs_bungaro_nardelli_fattebert_rapcewicz_roland_schmidt_zhao_2000, title={Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport}, volume={217}, ISSN={["1521-3951"]}, DOI={10.1002/(sici)1521-3951(200001)217:1<685::aid-pssb685>3.0.co;2-3}, abstractNote={The development and applications of real-space multigrid methods are discussed. Multigrid techniques provide preconditioning and convergence acceleration at all length scales, and therefore lead to particularly efficient algorithms. When using localization regions and optimized, non-orthogonal orbitals, calculations involving over 1000 atoms become practical on massively parallel computers. The applications discussed in this chapter include: (i) dopant incorporation and ordering effects during surface incorporation of boron, which lead to the formation of ordered domains at half-monolayer coverage; (ii) incorporation of Mg into GaN during growth, and in particular the conditions that would lead to maximum p-type doping; (iii) optical fingerprints of surface structures for use in real-time feedback control of growth: and (iv) mechanisms of stress release and quantum transport properties of carbon nanotubes.}, number={1}, journal={PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS}, author={Bernholc, J and Briggs, EL and Bungaro, C and Nardelli, MB and Fattebert, JL and Rapcewicz, K and Roland, C and Schmidt, WG and Zhao, Q}, year={2000}, month={Jan}, pages={685–701} }
 @article{nardelli_fattebert_orlikowski_roland_zhao_bernholc_2000, title={Mechanical properties, defects and electronic behavior of carbon nanotubes}, volume={38}, ISSN={["1873-3891"]}, DOI={10.1016/S0008-6223(99)00291-2}, abstractNote={Using state-of-the-art classical and quantum simulations, we have studied the mechanical and electronic response of carbon nanotubes to external deformations, such as strain and bending. In strained nanotubes the spontaneous formation of double pentagon–heptagon defect pairs is observed. Tubes containing these defects are energetically preferred to uniformly stretched tubes at strains greater than 5%. These defects act as nucleation centers for the formation of dislocations in the originally ideal graphitic network and constitute the onset of further deformations of the carbon nanotube. In particular, plastic or brittle behaviors can occur depending upon the external conditions and tube symmetry. We have also investigated the effects that the presence of addimers has on strained carbon nanotubes. The main result is the formation of a new class of defects that wrap themselves about the circumference of the nanotube. These defects are shown to modify the geometrical structure and to induce the formation of nanotube-based quantum dots. Finally, we computed transport properties for various ideal and mechanically deformed carbon nanotubes. High defect densities are shown to greatly affect transport in individual nanotubes, while small diameter bent armchair nanotubes mantam thier basic electrical properties even in presence of large deformations with no defects involved.}, number={11-12}, journal={CARBON}, author={Nardelli, MB and Fattebert, JL and Orlikowski, D and Roland, C and Zhao, Q and Bernholc, J}, year={2000}, pages={1703–1711} }