Wenchang Lu

Works (57)

Updated: April 5th, 2024 02:44

2024 journal article

Adaptive finite differencing in high accuracy electronic structure calculations

NPJ COMPUTATIONAL MATERIALS, 10(1).

By: E. Briggs n, W. Lu n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: February 2, 2024

2023 article

Electro-thermal actuation in percolative ferroelectric polymer nanocomposites

Liu, Y., Zhou, Y., Qin, H., Yang, T., Chen, X., Li, L., … Wang, Q. (2023, May 25). NATURE MATERIALS, Vol. 5.

By: Y. Liu*, Y. Zhou*, H. Qin n, T. Yang*, X. Chen*, L. Li*, Z. Han*, K. Wang* ...

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: June 12, 2023

2023 journal article

Interfacial origin of dielectric constant enhancement in high-temperature polymer dilute nanocomposites

APPLIED PHYSICS LETTERS, 122(21).

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: June 26, 2023

2022 journal article

Ab initio simulations of metal contacts for graphene-based devices

JOURNAL OF APPLIED PHYSICS, 131(21).

By: H. Qin n, W. Lu n & J. Bernholc n

Sources: Web Of Science, ORCID, NC State University Libraries
Added: June 3, 2022

2022 journal article

Local manifestations of thickness-dependent topology and edge states in the topological magnet MnBi2Te4

PHYSICAL REVIEW B, 105(3).

Sources: Web Of Science, ORCID, NC State University Libraries
Added: January 21, 2022

2022 journal article

Relaxor ferroelectric polymer exhibits ultrahigh electromechanical coupling at low electric field

SCIENCE, 375(6587), 1418-+.

By: X. Chen*, H. Qin n, X. Qian*, W. Zhu*, B. Li*, B. Zhang n, W. Lu n, R. Li* ...

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: April 25, 2022

2021 journal article

A monolayer of Pd on ZrC(001) speeds up O-2 dissociation: An ab initio study

APPLIED SURFACE SCIENCE, 537.

By: N. Liu, J. Mao, X. Zhang, Y. Wang, Z. Yang & W. Lu

author keywords: Zirconium carbide; Palladium monolayer; DFT; O-2 dissociation; Oxygen reduction reaction
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: December 11, 2020

2021 journal article

High-temperature polymers with record-high breakdown strength enabled by rationally designed chain-packing behavior in blends

MATTER, 4(7), 2448–2459.

By: Q. Zhang*, X. Chen*, B. Zhang n, T. Zhang*, W. Lu n, Z. Chen*, Z. Liu*, S. Kim* ...

UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: July 26, 2021

2021 article

Morphology-induced dielectric enhancement in polymer nanocomposites

Zhang, B., Chen, X., Lu, W., Zhang, Q. M., & Bernholc, J. (2021, June 10). NANOSCALE, Vol. 13.

By: B. Zhang n, X. Chen*, W. Lu n, Q. Zhang* & J. Bernholc n

TL;DR: It is shown that the weakening of the hydrogen bonds between the nanoparticles and the polymer chains reduces the polymer-nanoparticle composite's dielectric enhancement, which leads to deposition of nanoparticle-polymer blobs during solution casting and a reduced density compared to a neat polymer film. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries
Added: June 17, 2021

2021 article

On-surface cyclodehydrogenation reaction pathway determined by selective molecular deuterations

Ma, C., Xiao, Z., Bonnesen, P. V., Liang, L., Puretzky, A. A., Huang, J., … Li, A.-P. (2021, November 16). CHEMICAL SCIENCE, Vol. 11.

By: C. Ma*, Z. Xiao n, P. Bonnesen*, L. Liang*, A. Puretzky*, J. Huang*, M. Kolmer*, B. Sumpter* ...

UN Sustainable Development Goal Categories
14. Life Below Water (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: November 29, 2021

2021 journal article

Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

INORGANICS, 9(5).

author keywords: zirconium hydrides; anharmonicity; density functional theory; inelastic neutron scattering
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: April 22, 2021

2020 journal article

Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence

ACS NANO, 14(4), 5090–5098.

By: C. Ma*, Z. Xiao n, A. Puretzky*, H. Wang*, A. Mohsin*, J. Huang*, L. Liang*, Y. Luo* ...

author keywords: graphene nanoribbons; graphene nanodots; mixed-dimensional heterojunctions; quantum-well-like states; scanning tunneling microscopy; first-principles calculations; narrow-band photoluminescence
TL;DR: N narrow-band light emission from covalent heterostructures fused to the edges of graphene nanoribbons (GNRs) is reported by controllable on-surface reactions from molecular precursors by highlighting a route to programmable and deterministic creation of quantum light emitters. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: May 18, 2020

2020 journal article

Identification of Efficient Single-Atom Catalysts Based on V2CO2 MXene by ab Initio Simulations

JOURNAL OF PHYSICAL CHEMISTRY C, 124(7), 4090–4100.

Source: Web Of Science
Added: March 16, 2020

2020 journal article

Structural Insight in the Interfacial Effect in Ferroelectric Polymer Nanocomposites

ADVANCED MATERIALS, 32(49).

author keywords: atomic force microscopy– infrared spectroscopy; ferroelectrics; filler– matrix interfaces; interfacial effects; polymer nanocomposites
TL;DR: This work offers unprecedented structural insights into the configurational disorder-induced interfacial effect and will enable rational design and molecular engineering of the filler-matrix interfaces of electroactive polymer nanocomposites to boost their collective properties. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: November 24, 2020

2019 journal article

Direct writing of heterostructures in single atomically precise graphene nanoribbons

Physical Review Materials, 3(1).

Sources: Web Of Science, NC State University Libraries, Crossref
Added: January 21, 2019

2019 journal article

Insights into the Morphotropic Phase Boundary in Ferroelectric Polymers from the Molecular Perspective

The Journal of Physical Chemistry C, 123(14), 8727–8730.

By: Y. Liu*, B. Zhang n, A. Haibibu*, W. Xu*, Z. Han*, W. Lu n, J. Bernholc n, Q. Wang*

UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: May 6, 2019

2018 journal article

Design of Atomically Precise Nanoscale Negative Differential Resistance Devices

Advanced Theory and Simulations, 2(2), 1800172.

author keywords: atomically precise devices; band alignment engineering; graphene nanoribbons; negative differential resistance
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: February 18, 2019

2018 journal article

Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary

Nature, 562(7725), 96–100.

By: Y. Liu*, H. Aziguli*, B. Zhang n, W. Xu*, W. Lu n, J. Bernholc n, Q. Wang*

TL;DR: St stereochemically induced behaviour in ferroelectric poly(vinylidene fluoride-co-trifluoroethylene) (P(VDF-TrFE) copolymers is reported, which is similar to that observed at morphotropic phase boundaries in perovskites, and opens up the way for the development of scalable, high-performance piezoelectric polymers. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, Crossref
Added: October 16, 2018

2018 journal article

Oxidization stability of atomically precise graphene nanoribbons

Physical Review Materials, 2(1).

By: C. Ma*, Z. Xiao n, A. Puretzky*, A. Baddorf*, W. Lu n, K. Hong*, J. Bernholc n, A. Li*

Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2017 journal article

Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons

Nature Communications, 8(1).

By: C. Ma*, Z. Xiao n, H. Zhang*, L. Liang*, J. Huang*, W. Lu*, B. Sumpter*, K. Hong* ...

TL;DR: The formation of GNRs from quasi-freestanding polymers assisted by hole injections from a scanning tunnelling microscope (STM) tip points to a new route towards controllable synthesis of freestanding graphitic layers, facilitating the design of on-surface reactions for GNR-based structures. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: August 18, 2019

2017 journal article

Generating high dielectric constant blends from lower dielectric constant dipolar polymers using nanostructure engineering

Nano Energy, 32, 73–79.

By: Y. Thakur*, B. Zhang n, R. Dong n, W. Lu n, C. Iacob*, J. Runt*, J. Bernholc n, Q. Zhang*

author keywords: Dielectrics; Dipolar polymers; Free volume; Blends
Sources: Crossref, Web Of Science, NC State University Libraries
Added: August 6, 2018

2017 journal article

Seamless Staircase Electrical Contact to Semiconducting Graphene Nanoribbons

Nano Letters, 17(10), 6241–6247.

author keywords: Electrical contact; graphene nanoribbon; heterostructure; staircase; scanning tunneling microscopy; vibrational modes
TL;DR: Electrical measurements of an all-carbon staircase contact to ultranarrow armchair graphene nanoribbons constitute a promising first step toward making low resistance contacts. (via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water (OpenAlex)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018

2017 journal article

Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation

Nanoscale, 9(4), 1687–1698.

By: Y. Li n, M. Hodak n, W. Lu n & J. Bernholc n

TL;DR: A clear atomistic picture emerges about the mechanisms involved in glucose and ethylene sensing: semiconducting nanotubes exhibit good sensitivities in both cases, and the current through metallic nanot tubes is only weakly affected by analyte attachment. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2016 journal article

Mechanisms of NH3 and NO2 detection in carbon-nanotube-based sensors: An ab initio investigation

Carbon, 101, 177–183.

By: Y. Li n, M. Hodak n, W. Lu n & J. Bernholc n

Sources: NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018

2013 journal article

Self-Organized and Cu-Coordinated Surface Linear Polymerization

Scientific Reports, 3(1), 2102.

TL;DR: A controllable surface-coordinated linear polymerization of long-chain poly(phenylacetylenyl)s that are self-organized into a “circuit-board” pattern on a Cu(100) surface is demonstrated, demonstrating the possibility of precisely accessing and controlling conjugated chain-growth polymerization at low temperature. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2012 journal article

Electronic Control over Attachment and Self-Assembly of Alkyne Groups on Gold

ACS NANO, 6(10), 9267–9275.

author keywords: scanning tunneling microscopy; molecular reaction; self-assembly; 3D tethering
MeSH headings : Alkynes / chemistry; Crystallization / methods; Electroplating / methods; Gold / chemistry; Macromolecular Substances / chemistry; Materials Testing; Molecular Conformation; Nanostructures / chemistry; Nanostructures / ultrastructure; Particle Size; Surface Properties
TL;DR: A nonthermal, electron-induced approach to the self-assembly of phenylacetylene molecules on gold that allows for a previously unachievable attachment of the molecules to the surface through the alkyne group is demonstrated. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2012 journal article

Supramolecular Self-Assembly of pi-Conjugated Hydrocarbons via 2D Cooperative CH/pi Interaction

ACS NANO, 6(1), 566–572.

author keywords: phenylacetylene; self-assembly; STM; supramolecule; hydrogen bonding; magic cluster
MeSH headings : Carbon / chemistry; Computer Simulation; Hydrogen / chemistry; Hydrogen Bonding; Macromolecular Substances / chemistry; Models, Chemical; Models, Molecular; Nanostructures / chemistry; Nanostructures / ultrastructure; Particle Size; Surface Properties
TL;DR: It is shown that functionalizing a benzene molecule with an ethyne group introduces attractive interactions in a 2D geometry, which would otherwise be dominated by intermolecular repulsion, and enables supramolecular self-assembly. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2012 journal article

Theory of nitrogen doping of carbon nanoribbons: Edge effects

The Journal of Chemical Physics, 136(1), 014702.

By: J. Jiang n, J. Turnbull n, W. Lu n, P. Boguslawski n & J. Bernholc n

author keywords: ab initio calculations; carbon; conduction bands; density functional theory; effective mass; impurity states; ionisation; nitrogen
MeSH headings : Nanotubes, Carbon / chemistry; Nitrogen / chemistry; Quantum Theory
TL;DR: Using state-of-the-art ab initio calculations, including hybrid exact-exchange density functional theory, it is found that, for N-doped zigzag ribbons, the electronic properties are strongly dependent uponSublattice effects due to the non-equivalence of the two sublattices. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: June 30, 2019

2010 journal article

Electron transport in multiterminal molecular devices: A density functional theory study

PHYSICAL REVIEW B, 81(12).

By: K. Saha*, W. Lu n, J. Bernholc n & V. Meunier*

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Negative Differential Resistance in C60-Based Electronic Devices

ACS Nano, 4(12), 7205–7210.

author keywords: molecular device; negative differential resistance; quantum transport; C-60; nonequilibrium Green functions
TL;DR: This work evaluates electron transport properties of molecular devices built from two C(60) molecules connected by an alkane chain, using a nonequilibrium Green function technique implemented within the framework of density functional theory. (via Semantic Scholar)
Sources: Crossref, Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Quantum-Interference-Controlled Three-Terminal Molecular Transistors Based on a Single Ring-Shaped Molecule Connected to Graphene Nanoribbon Electrodes

Physical Review Letters, 105(23).

By: K. Saha*, B. Nikolić*, V. Meunier*, W. Lu n & J. Bernholc n

TL;DR: It is shown that molecular transistors where graphene nanoribbons act as three metallic electrodes connected to a ring-shaped 18-annulene molecule exhibit exponentially small transmission when the source and drain electrodes are attached in a configuration with destructive interference of electron paths around the ring. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2009 journal article

First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces

PHYSICAL REVIEW B, 80(16).

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2009 journal article

First-principles methodology for quantum transport in multiterminal junctions

The Journal of Chemical Physics, 131(16), 164105.

By: K. Saha*, W. Lu n, J. Bernholc n & V. Meunier*

TL;DR: A generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles is presented and charge density, potential profile, and transmission of electrons between any two terminals are described. (via Semantic Scholar)
Sources: Crossref, Web Of Science, NC State University Libraries
Added: August 6, 2018

2009 journal article

Functional implications of multistage copper binding to the prion protein

Proceedings of the National Academy of Sciences, 106(28), 11576–11581.

By: M. Hodak n, R. Chisnell n, W. Lu n & J. Bernholc n

author keywords: copper attachment; hybrid DFT; misfolding; neurodegenerative diseases; metalloprotein
TL;DR: The results show that copper attachment leads to rearrangement of the structure of the Cu-bonded octarepeat region and to development of turns in areas separating copper-bound residues that make the flexible N-terminal domain more rigid and thus more resistant to misfolding, suggesting that copper binding plays a beneficial role in the initial stages of prion diseases. (via Semantic Scholar)
Sources: Crossref, Web Of Science, NC State University Libraries
Added: August 6, 2018

2008 journal article

Doping-Dependent Negative Differential Resistance in Hybrid Organic/Inorganic Si−Porphyrin−Si Junctions

ACS Nano, 2(8), 1517–1522.

By: F. Ribeiro n, W. Lu n & J. Bernholc n

author keywords: porphyrin; quantum transport; negative differential resistance; silicon; doping
MeSH headings : Computer Simulation; Electric Impedance; Inorganic Chemicals / chemistry; Macromolecular Substances / chemistry; Models, Chemical; Models, Molecular; Molecular Conformation; Nanostructures / chemistry; Nanostructures / ultrastructure; Nanotechnology / methods; Organic Chemicals / chemistry; Particle Size; Porphyrins / chemistry; Semiconductors; Silicon / chemistry; Surface Properties
TL;DR: It is shown that this porphyrin-bridged p-n junctions with Si leads exhibits strong negative differential resistance (NDR) peaks, whose magnitude and position can be controlled by the doping levels of the leads and by changing the central transition metal atom of the porphyrsin. (via Semantic Scholar)
Sources: Crossref, Web Of Science, NC State University Libraries
Added: August 6, 2018

2008 journal article

Edge States and Optical Transition Energies in Carbon Nanoribbons

Physical Review Letters, 101(24).

By: J. Jiang n, W. Lu n & J. Bernholc n

TL;DR: The edge states and optical transition energies in carbon nanoribbons are investigated with density-functional calculations and it is shown that the scaling of Eii is quantitatively similar to that incarbon nanotubes. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2008 journal article

Effects of end group functionalization and level alignment on electron transport in molecular devices

The Journal of Chemical Physics, 128(2), 024708.

By: G. Kim n, S. Wang n, W. Lu n, M. Buongiorno Nardelli n & J. Bernholc n

TL;DR: The results show that end group functionalization plays a crucial role in controlling electron transport, and that the symmetries and spatial extent of orbitals near the Fermi level control the conductivity rather than the strength of the bonding. (via Semantic Scholar)
Source: Crossref
Added: March 8, 2020

2008 journal article

Effects of end group functionalization and level alignment on electron transport in molecular devices

Journal of Chemical Physics, 128(2).

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

PHYSICAL REVIEW B, 77(24).

By: L. Yu n, V. Ranjan n, W. Lu n, J. Bernholc n & M. Nardelli n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2008 journal article

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

The Journal of Chemical Physics, 128(1), 014101.

By: M. Hodak n, W. Lu n & J. Bernholc n

MeSH headings : Computer Simulation; Copper / chemistry; Hydrogen / chemistry; Prions / chemistry; Quantum Theory; Thermodynamics; Water / chemistry
TL;DR: A hybrid computational method intended for simulations of biomolecules in solution is described, providing a seamless description of the boundary between the subsystems and allows for the flow of molecules across the boundary. (via Semantic Scholar)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2008 journal article

Recent developments and applications of the real-space multigrid method

Journal of Physics: Condensed Matter, 20(29), 294205.

By: J. Bernholc n, M. Hodak n & W. Lu n

TL;DR: This work has developed a hybrid method for simulating biomolecules in solution, in which most of the solvent is inexpensively treated using an approximate density-functional method, while the biomolecule and its first solvation shells are described at the full Kohn–Sham level. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2007 journal article

Ab initio simulations of H-2 in Li-doped carbon nanotube systems

Journal of Physics. Condensed Matter, 19(8).

By: A. Sabir, W. Lu, C. Roland & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Ab initio simulations of H2 in Li-doped carbon nanotube systems

Journal of Physics: Condensed Matter, 19(8), 086226.

By: A. Sabir, W. Lu*, C. Roland* & J. Bernholc*

Source: Crossref
Added: March 8, 2020

2007 journal article

Implementation of ultrasoft pseudopotentials in large-scale grid-based electronic structure calculations

PHYSICAL REVIEW B, 76(8).

By: M. Hodak n, S. Wang n, W. Lu n & J. Bernholc n

TL;DR: Algorithms and procedures used to achieve an effective implementation in the real-space multigrid code are described, and test results for first-row diatomics, bulk transition metals, and energy-conserving quantum molecular dynamics of water are provided. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2007 article

The radiation damage database: Section on helium cross section

Lu, W., & Wechsler, M. S. (2007, April 15). JOURNAL OF NUCLEAR MATERIALS, Vol. 361, pp. 282–288.

By: W. Lu n & M. Wechsler n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2006 article

Density functional theory studies of quantum transport in molecular systems

Meunier, V., Lu, W., Sumpter, B. G., & Bernholc, J. (2006, December). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 106, pp. 3334–3342.

author keywords: transport; nanoelectronics; DFT
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 journal article

Resonant coupling and negative differential resistance in metal/ferrocenyl alkanethiolate/STM structures

PHYSICAL REVIEW B, 74(19).

By: S. Wang n, W. Lu n, Q. Zhao n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2005 journal article

Carbon Nanotube−Metal Cluster Composites:  A New Road to Chemical Sensors?

Nano Letters, 5(5), 847–851.

MeSH headings : Ammonia / analysis; Biosensing Techniques / instrumentation; Biosensing Techniques / methods; Borohydrides / analysis; Computer Simulation; Electrochemistry / instrumentation; Electrochemistry / methods; Feasibility Studies; Metals / chemistry; Models, Chemical; Nanotubes, Carbon / chemistry; Transducers
TL;DR: Ab initio calculations show that already the bare nanotube cluster system displays some specificity, which provides a "proof-of-principle" for the development of novel, high-specificity molecular sensors. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2005 journal article

Nonequilibrium Quantum Transport Properties of Organic Molecules on Silicon

Physical Review Letters, 95(20).

By: W. Lu n, V. Meunier* & J. Bernholc n

TL;DR: Electron transport properties of a Si/organic-molecule/Si junction are investigated by large-scale nonequilibrium Green function calculations and provide a qualitative picture and quantitative understanding of the importance of self-consistent screening, broadening of quasimolecular orbitals under large bias, and enhancement of transmission. (via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018

2004 journal article

Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy

Applied Surface Science, 234(1-4), 302–306.

By: K. Fleischer*, S. Chandola*, N. Esser*, W. Richter*, J. McGilp*, W. Schmidt n, S. Wang n, W. Lu n, J. Bernholc n

author keywords: indium; silicon; nanowire; surface; phase transition; anisotropy; one dimensional; CDW; RAS; DFT-LDA; calculation
Sources: Crossref, NC State University Libraries
Added: March 8, 2020

2004 article

Calculation of surface optical properties: from qualitative understanding to quantitative predictions

Schmidt, W. G., Seino, K., Hahn, P. H., Bechstedt, E., Lu, W., Wang, S., & Bernholc, J. (2004, May 1). THIN SOLID FILMS, Vol. 455, pp. 764-+.

By: W. Schmidt*, K. Seino*, P. Hahn*, E. Bechstedt*, W. Lu n, S. Wang n, J. Bernholc n

author keywords: reflectance anisotropy spectroscopy; density-functional calculations; semiconductor surfaces; second harmonic generation
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2004 article

Determination of the electron inelastic mean free path in some binary alloys for application in quantitative surface analysis

Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. F., Schmidt, W. G., … Bernholc, J. (2004, July 31). APPLIED SURFACE SCIENCE, Vol. 235, pp. 15–20.

By: K. Fleischer, S. Chandola, N. Esser, W. Richter, J. McGilp, W. Schmidt, S. Wang, W. Lu, J. Bernholc

author keywords: electron inelastic mean free path; binary alloys; quantitative surface analysis; electron spectroscopies; elastic peak electron spectroscopy
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2004 journal article

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy: ab initio predictions

JOURNAL OF PHYSICS-CONDENSED MATTER, 16(39), S4323–S4334.

By: W. Schmidt n, F. Fuchs*, A. Hermann*, K. Seino*, F. Bechstedt*, R. Passmann*, M. Wahl*, M. Gensch* ...

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

Cycloaddition reaction versus dimer cleavage at the Si(001): C5H8 interface

PHYSICAL REVIEW B, 68(11).

By: W. Lu n, W. Schmidt n & J. Bernholc n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

Nanowire-induced optical anisotropy of the Si(111)-In surface

PHYSICAL REVIEW B, 68(3).

By: S. Wang n, W. Lu n, W. Schmidt n & J. Bernholc n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 article

Radiation damage at the aluminum entrance window of the SINQ Target 3

Lu, W., Wechsler, M. S., & Dai, Y. (2003, May 15). JOURNAL OF NUCLEAR MATERIALS, Vol. 318, pp. 176–184.

By: W. Lu n, M. Wechsler n & Y. Dai*

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2002 journal article

Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001)

Physical Review. B, Condensed Matter and Materials Physics, 66(8), 085334–085331.

By: W. Schmidt, F. Bechstedt, W. Lu & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

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