Substrate-adsorbate coupling in CO-adsorbed copper

被引：37

作者：

Lewis, SP ^{[1
]}

Rappe, AM ^{[1
]}

机构：

[1] UNIV PENN,RES STRUCT MATTER LAB,PHILADELPHIA,PA 19104

来源：

PHYSICAL REVIEW LETTERS | 1996年 / 77卷 / 26期

关键词：

D O I：

10.1103/PhysRevLett.77.5241

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density-functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of substrate-adsorbate coupling. This coupling is found to have a significant effect on the vibrational modes, particularly the in-plane frustrated translation, which mixes strongly with substrate phonons and broadens into a resonance. The predicted lifetime due to this harmonic decay mechanism is in excellent quantitative agreement with experiment.

引用

页码：5241 / 5244

页数：4

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