Interaction of acetone with the Si(001) surface

被引：11

作者：

Saraireh, S. A. ^{[1
]}

Smith, P. V. ^{[1
]}

Radny, M. W. ^{[1
]}

Schofield, S. R. ^{[1
]}

King, B. V. ^{[1
]}

机构：

[1] Univ Newcastle, Sch Math & Phys Sci, Callaghan, NSW 2308, Australia

来源：

SURFACE SCIENCE | 2008年 / 602卷 / 22期

基金：

澳大利亚研究理事会;

关键词：

Density functional calculations; Scanning tunneling microscopy; Chemisorption; Silicon; Ketones; Semiconducting surfaces;

D O I：

10.1016/j.susc.2008.08.027

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：

The adsorption of acetone [(CH3)(2)CO] on the Si(001) surface has been investigated using density functional theory (DFT) and scanning tunneling microscopy (STM). Three distinct features have been observed in the experimental STM images - one single-dimer and two two-dimer wide features. We have considered 32 different possible adsorbate configurations corresponding to the [2+2] cycloaddition, dative bonded, a-Hydrogen cleavage, C-H bond cleavage, methyl cleavage, cross-dimer bridging, O-dimer insertion, OH cleavage, alcohol-like, end-bridging and dimer-bridging structures. The optimised geometry, binding energy, and simulated filled- and empty-state STM images for each of these possible configurations are presented. These results have facilitated the identification of the three experimentally-observed acetone adsorbate structures. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：3484 / 3498

页数：15

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