Driving forces for the adsorption of cyclopentene on InP(001)

被引：0

作者：

Favero, P. P. ^{[2
]}

Ferraz, A. C. ^{[3
]}

Schmidt, W. G. ^{[4
]}

Miotto, R. ^{[1
]}

机构：

[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210170 Santo Andre, SP, Brazil

[2] Inst Estudos Avancados, Comando Geral Tecnol Aeroespacial, Div Fis Aplicada, BR-12228001 Sao Jose Dos Campos, SP, Brazil

[3] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

[4] Univ Paderborn, D-33095 Paderborn, Germany

来源：

SURFACE SCIENCE | 2011年 / 605卷 / 7-8期

基金：

巴西圣保罗研究基金会;

关键词：

Organic molecules; InP(001); III-V semiconductors; Adsorption; AUGMENTED-WAVE METHOD; SURFACE RECONSTRUCTIONS; SEMICONDUCTOR SURFACES; 1ST-PRINCIPLES;

D O I：

10.1016/j.susc.2011.01.027

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：

In this work the interaction of cyclopentene with a set of InP(001) surfaces is investigated by means of the density functional theory. We propose a simple approach for evaluating the surface strain and based on it we have found a linear relation between bond and strain energies and the adsorption energy. Our results also indicate that the higher the bond energy, the more disperse the charge distribution is around the adsorption site associated to the high occupied state, a key feature that characterizes the adsorption process. Different adsorption coverages are used to evaluate the proposed equation. Our results suggest that the proposed approach might be extended to other systems where the interaction of the semiconductor surface and the molecule is restricted to first neighbor sites. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：824 / 830

页数：7

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