The interaction of ethylene with perfect and defective Ag(001) surfaces

被引：42

作者：

Kokalj, A

Dal Corso, A ^{[1
]}

de Gironcoli, S

Baroni, S

机构：

[1] SISSA, I-34014 Trieste, Italy

[2] INFM DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 38期

关键词：

D O I：

10.1021/jp025823k

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 ethylene on perfect and defective Ag(001) surfaces has been studied and characterized using density functional theory. We find that ethylene binds rather weakly to the perfect surface and that the molecular geometry is correspondingly almost unchanged upon adsorption. The binding energy increases considerably near steps and adatoms, and this is correlated with a stronger hybridization between the silver d and ethylene pi* states.

引用

收藏

页码：9839 / 9846

页数：8

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