[Published online Journal of Computer Chemistry, Japan Vol.15, 211-212, by J-STAGE]
<Title:> ケイ酸塩鉱物の電子状態及びXANES計算
<Author(s):> 高橋 修, 末永 太河
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> 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.
<Keywords:> Soft X-ray absorption spectroscopy, silicate compounds, surface energy, DFT
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0058/_article/-char/ja/
<Title:> ケイ酸塩鉱物の電子状態及びXANES計算
<Author(s):> 高橋 修, 末永 太河
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> 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.
<Keywords:> Soft X-ray absorption spectroscopy, silicate compounds, surface energy, DFT
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0058/_article/-char/ja/
