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
收藏
页码：230 / 235
页数：6
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