ABINITIO CALCULATION OF THE STRUCTURE OF MOLECULAR WATER IN QUARTZ

被引：15

作者：

JONES, R

OBERG, S

HEGGIE, MI

TOLE, P

机构：

[1] UNIV LULEA,DEPT MATH,S-95187 LULEA,SWEDEN

[2] UNIV EXETER,DEPT COMP SCI,EXETER EX4 4PT,ENGLAND

来源：

PHILOSOPHICAL MAGAZINE LETTERS | 1992年 / 66卷 / 02期

关键词：

D O I：

10.1080/09500839208214687

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Local-density-functional theory is used to determine the structure of molecular water along the c channel in alpha-quartz. We use a 105-atom cluster terminated by H atoms and find that water has a large effect on the silicate lattice. In particular it flips a Si-O-Si unit, which normally points inwards towards the centre of the c channel, outwards with the 0 atom of water exposed to the two Si atoms. The water molecule is bound with polarization forces between it and the deformed network.

引用

页码：61 / 66

页数：6

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