Compressibility Anisotropy and Electronic Properties of Oxyanionic Hydrates
作者： Dmitry V. Korabel’nikov , Yuriy N. Zhuravlev
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摘要: The structural and electronic properties of oxyanionic crystalline hydrates, LiNO3·3H2O, LiClO4·3H2O, NaClO4·H2O, have been studied using density functional theory including van der Waals interactions. It is established that the linear compressibility lithium perchlorate trihydrate anisotropic (a < c) positive, while nitrate sodium monohydrate demonstrate negative along b c axes, respectively. Deformation Ow–H···O hydrogen bonding motifs correlated with compressibility. band gaps trihydrates decrease pressure, whereas gap increases.
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