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Electronic Structure and XANES Calculations of Silicate Compounds
ケイ酸塩鉱物の電子状態及びXANES計算
2017
Journal of Computer Chemistry, Japan
ケイ酸塩鉱物の電子状態及びXANES計算
Preserved Fulltext
We estimated surface energies of all flat surfaces of forsterite within the framework of density functional theory. We found that surface energy of (120) surface is the lowest and those of (010), (130) and (112) surfaces are followed subsequently. Morphology of forsterite at 0 K is predicted. Calculated Si K-edge XANES spectra of silicon in forsterite are consistent with experiments. キーワード : X DFT
doi:10.2477/jccj.2016-0058
fatcat:vr23tp4hofarre3yx7vst2rqru