Periodic ab initio calculations of orthoboric acid
作者： Peter Zapol , Larry A. Curtiss , Ali Erdemir
DOI: 10.1063/1.1286220
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摘要: Periodic ab initio calculations for orthoboric acid were performed. Geometries of a monolayer and three-dimensional molecular crystal optimized. Intermolecular interactions within the layer are found to be about three times stronger than interaction between layers. Layer buckling is shown caused by interlayer interactions. Deformation density maps given changes in distribution induced intermolecular discussed.
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