Adsorption of cyclopentene on the Si(001) surface: A first-principles study

被引：59

作者：

Cho, JH ^{[1
]}

Kleinman, L ^{[1
]}

机构：

[1] Univ Texas, Dept Phys, Austin, TX 78712 USA

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.64.235420

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the adsorption of cyclopentene on the Si(001) surface by first-principles density-functional calculations within the generalized-gradient approximation. At low coverages cyclopentene molecules favor adsorption on alternate Si dimers rather than on neighboring dimers along a dimer row, because of the repulsive hydrogen-hydrogen interaction between adsorbed molecules. Once such adsorption completely fills the surface, further adsorption occurs via a "three-atom" intermediate state with some energy barriers. Based on the energetics of various adsorption configurations we present a simple picture for the adsorption of cyclopentene on Si(001).

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