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首页> 外文期刊>Chemical Physics Letters >Scanning tunneling microscopy images of argon monolayer on a monolayer graphite surface
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Scanning tunneling microscopy images of argon monolayer on a monolayer graphite surface

机译:单层石墨表面上氩单层的扫描隧道显微镜图像

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摘要

We apply first-principles total-energy electronic structure calculations within the density functional theory (DFT) in the local density approximation (LDA) to calculate the scanning tunneling microscopy (STM) images of argon monolayer adsorbed on a monolayer graphite surface. The results are consistent with the experiments. It is demonstrated that the hybridization of C 2p electronic states (pi-electronic states) with Ar 3p and 4s electronic states is the main origin of the Fermi-level local density of state (LDOS), which makes Ar atoms visible in the STM experiment. (C) 2003 Elsevier Science B.V. All rights reserved. [References: 24]
机译:我们在密度泛函理论(DFT)的局部密度近似(LDA)中应用第一性原理的总能电子结构计算,以计算吸附在单层石墨表面上的氩单层的扫描隧道显微镜(STM)图像。结果与实验一致。结果表明,C 2p电子态(pi电子态)与Ar 3p和4s电子态的杂化是费米能级局部态密度(LDOS)的主要来源,这使得STM实验中可以看到Ar原子。 (C)2003 Elsevier Science B.V.保留所有权利。 [参考:24]

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