Determination of the headgroup-gold(111) potential surface for alkanethiol self-assembled monolayers by ab initio calculation

被引：99

作者：

Beardmore, KM ^{[1
]}

Kress, JD

Gronbech-Jensen, N

Bishop, AR

机构：

[1] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

[2] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 286卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(97)01361-4

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：

We present a realistic empirical potential function to model the head-group interaction for self-assembled monolayers (SAMs) of alkanethiols on Au(111). The potential function is fit to data obtained by ab initio geometry optimization of SCH3 on Au(111) clusters. The principal result from our calculations is that barriers within the surface corrugation potential ale too small to pin S atoms at any particular site. We note that simulations of alkanethiol/gold systems that employ a model precluding lateral movement of S cannot reproduce all dynamical behavior of the SAM. (C) 1998 Elsevier Science B.V.

引用

页码：40 / 45

页数：6

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