Theory and Application for the Scanning Tunneling Microscope
Jerry Tersoff,D. R. Hamann +1 more
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TLDR
In this article, a theory for vacuum tunneling between a real solid surface and a model probe with a locally spherical tip is presented, applicable to the recently developed "scanning tunneling microscope."Abstract:
A theory is presented for vacuum tunneling between a real solid surface and a model probe with a locally spherical tip, applicable to the recently developed "scanning tunneling microscope." Calculations for 2\ifmmode\times\else\texttimes\fi{}1 and 3\ifmmode\times\else\texttimes\fi{}1 reconstructions of Au(110) are in excellent agreement with recent experimental results, if an effective radius of curvature of 9 \AA{} is assumed for the tip.read more
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Tunneling while Pulling: The Dependence of Tunneling Current on End-to-End Distance in a Flexible Molecule
Jianping Lin,David N. Beratan +1 more
TL;DR: In this paper, the authors explore the influence of conformational freedom on tunneling currents in a simple model for tunneling mediated by a single small molecule that bridges between a model tip and substrate.
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Atomic and electronic structure of methanol on Ge(1 0 0)
TL;DR: In this paper, the authors performed density-functional theory (DFT) calculations to investigate the adsorption structures of methanol on a Ge(1/0/0) surface.
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Unraveling the Influence of Metal Substrates on Graphene Nucleation from First-Principles Study
Lixiang Zhong,Jia Li,Yuanchang Li,Hai-Zhou Lu,Hongda Du,Lin Gan,Chengjun Xu,Sum Wai Chiang,Feiyu Kang +8 more
TL;DR: In this paper, the authors systematically investigated 10 representative metal substrates that have been used in graphene growth by chemical vapor deposition, and found that the metal substrate can be divided into three categories with respect to the competition between carbon-carbon and carbon-metal interactions, which leads to the distinct critical size (Nc) dependence of the smallest graphene precursor on the substrates.
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ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities
Bohayra Mortazavi,Asadollah Bafekry,Asadollah Bafekry,Masoud Shahrokhi,Timon Rabczuk,Xiaoying Zhuang,Xiaoying Zhuang +6 more
TL;DR: In this paper, the authors employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets.
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Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface.
Fanny Hiebel,Bonggeun Shong,Bonggeun Shong,Wei Chen,Robert J. Madix,Efthimios Kaxiras,Cynthia M. Friend +6 more
TL;DR: Weak inter-adsorbate interactions are shown to play a crucial role in determining surface structure, with major implications for its catalytic reactivity in acetate bound to Au(110), where the small extra energy of the van der Waals interactions among the surface-bound groups drives massive restructuring of the underlying Au.
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