Vibrational interactions at surfaces: H2O on Si(100)

被引：58

作者：

Raghavachari, K ^{[1
]}

Chabal, YJ ^{[1
]}

Struck, LM ^{[1
]}

机构：

[1] NIST,GAITHERSBURG,MD 20899

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 252卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)00096-6

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 structures and vibrational frequencies of water dissociatively adsorbed on a Si(100)-(2 X 1) surface are investigated by accurate quantum chemical cluster calculations. This Letter addresses the experimentally observed puzzling isotopic shift from the Si-OH stretch (825 cm(-1)) to the Si-OD stretch (840 cm(-1)) measured upon D2O exposure, which is opposite to the decrease in frequency expected from simple mass arguments. Our calculations show that vibrational interactions between the Si-OH stretch and the Si-O-H bending modes account for all the observed effects.

引用

页码：230 / 235

页数：6

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