Resolving organic molecule silicon scanning tunneling microscopy features with molecular orbital methods

被引：92

作者：

Wolkow, RA ^{[1
]}

Lopinski, GP ^{[1
]}

Moffatt, DJ ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

SURFACE SCIENCE | 1998年 / 416卷 / 03期

关键词：

ab initio quantum chemical methods and calculations; aromatics; chemisorption; density functional calculations; low index single crystal surfaces; scanning tunneling microscopy; semi-empirical models and model calculations; silicon;

D O I：

10.1016/S0039-6028(98)00629-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Organic molecular adsorption on Si(100) is modelled using a combination of semi-empirical, Hartree-Fock and density functional theory molecular orbital methods together with a cluster model of a surface. Various adsorption configurations for benzene on Si(100) are considered. For each, fully optimized structures and absolute adsorption energies are calculated. Valence region occupied state current density iso-surfaces are calculated to simulate constant current STM images. Detailed comparison with experimental energetics and STM images allows unambiguous identification of three room temperature stable structures. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：L1107 / L1113

页数：7

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