OH frequency calculations for the hydroxylated MgO(001) surface

被引：4

作者：

Alfredsson, M ^{[1
]}

Hermansson, K ^{[1
]}

机构：

[1] Uppsala Univ, Angstrom Lab, Dept Chem Mat, SE-75121 Uppsala, Sweden

来源：

MOLECULAR SIMULATION | 2002年 / 28卷 / 6-7期

关键词：

Hartree-Fock; MgO; hydroxylated surface;

D O I：

10.1080/08927020290030198

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：

We have performed periodic Hartree-Fock calculations for OH groups adsorbed on the MgO(001) surface considering different surface coverages. Six types of OH groups are discussed: OH-, OH, H+, H and hydrogen-bonded OH and H. It is found that when both OH and H are present on the surface, the two groups are best described as OH-. We suggest that the highest-frequency fundamental band (similar to3750 cm(-1) in the experimental OH spectrum) is assigned to OH- groups adsorbed on top of Mg2+, while H+ adsorbed on top of O2- give rise to the broader band at similar to3550 cm(-1).

引用

页码：663 / 681

页数：19

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