Theoretical study of thiol-induced reconstructions on the Au(111) surface

被引：154

作者：

Molina, LM ^{[1
]}

Hammer, B ^{[1
]}

机构：

[1] Univ Aarhus, Inst Phys & Astron, Interdisciplinary Nanosci Ctr, DK-8000 Aarhus C, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 360卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)00841-2

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：

A new suggestion for the structure of the Au substrate underlying self-assembled monolayers (SAM) made of thiols is presented on the basis of density functional theory results for methylthiolate (SCH3) adsorption on Au(1 1 1). It is found that by introducing vacancy defects on the substrate, the adsorption of SCH, is stabilized by about 0.8 eV with respect to the perfect Au(1 1 1) surface. As this overcomes the vacancy formation energy (approximate to 0.6 eV), it net driving force exists leading to an adsorbate-induced reconstruction, that enhances adsorption at defected Au(1 1 1). A comparison of results at high and low SCH3, coverage provides further insight into which specific gold vacancy sites enhance the adsorption energy of the SCH3 molecule. (C) 2002 Published by Elsevier Science B.V.

引用

页码：264 / 271

页数：8

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