First-principles investigation of photo-induced desorption of CO and NO from Pt(111)

被引：21
作者：
Aizawa, H
Tsuneyuki, S
机构：
[1] Institute for Solid State Physics, University of Tokyo, Tokyo 106, Roppongi, Minato-ku
来源：
SURFACE SCIENCE | 1996年 / 363卷 / 1-3期
关键词：
ab initio quantum chemical methods and calculations; adatoms; carbon monoxide; metallic surfaces; nitrogen oxides; photon stimulated desorption (PSD); platinum; single crystal surfaces;
D O I：
10.1016/0039-6028(96)00140-9
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：
Photo-induced desorption of CO and NO from Pt(111) is investigated by means of first-principles electronic structure calculations with the configuration interaction method for small clusters. We propose a mechanism in which the desorption process begins with an electronic excitation to an unoccupied level with some 5 sigma contribution, and proceeds according to the MGR-like mechanism. The mechanism is consistent with the observed low threshold energy for NO as compared to that for CO, as well as the substrate dependence of photodesorption processes. It is suggested that the Antoniewicz mechanism is unlikely to be operative.
引用
收藏
页码：223 / 228
页数：6
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