Periodic ab initio calculations of orthoboric acid

被引：20
作者：
Zapol, P
Curtiss, LA
Erdemir, A
机构：
[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA
[2] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA
[3] Argonne Natl Lab, Div Energy Technol, Argonne, IL 60439 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 08期
关键词：
D O I：
10.1063/1.1286220
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：
Periodic ab initio calculations for orthoboric acid were performed. Geometries of a monolayer and a three-dimensional molecular crystal were optimized. Intermolecular interactions within the layer are found to be about three times stronger than the interaction between layers. Layer buckling is shown to be caused by interlayer interactions. Deformation density maps are given and changes in the density distribution induced by intermolecular interactions are discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)30627-4].
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收藏
页码：3338 / 3343
页数：6
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