FONT SIZE:
フォルステライトおよびアモルファスMg2SiO4 のX線吸収分光
高橋, 修
Permalink : http://hdl.handle.net/2115/77772
JaLCDOI : 10.14943/lowtemsci.78.101
KEYWORDS : フォルステライト;結晶;アモルファス;XAS;第一原理計算;Forsterite;crystal;amorphous;first-principles calculation
Abstract
X 線吸収分光法（XAS）は電子状態を反映した物質の構造に敏感な測定法である．本稿ではフォル
ステライトおよびアモルファスMg2SiO4，さらに表面敏感な｛001｝，｛010｝，｛100｝面のMg K 端の吸
収端近傍のXAS スペクトルについて紹介する．また実験スペクトルは密度汎関数法による理論スペ
クトルとよい一致を示す．さらに11 種類の安定なフォルステライト表面の表面エネルギーを算出し，
0 K における平衡形を求めた．
The electronic structure of forsterite and its amorphous state were investigated using soft XAS at the Mg Kedge. The experimental spectra were reproduced theoretically using density functional theory (DFT) calculations. Surface-sensitive XAS spectra for the {001}, {010}, and {100} surfaces were also observed. We found that the observed spectra were surface-sensitive at the Mg K-edge, and the present study demonstrates that XAS is a powerful tool for studying silicate compounds. Furthermore, surface energies for all of forsteriteʼs flat surface were estimated using DFT. The equilibrium form of forsterite at 0 K was also predicted.
The electronic structure of forsterite and its amorphous state were investigated using soft XAS at the Mg Kedge. The experimental spectra were reproduced theoretically using density functional theory (DFT) calculations. Surface-sensitive XAS spectra for the {001}, {010}, and {100} surfaces were also observed. We found that the observed spectra were surface-sensitive at the Mg K-edge, and the present study demonstrates that XAS is a powerful tool for studying silicate compounds. Furthermore, surface energies for all of forsteriteʼs flat surface were estimated using DFT. The equilibrium form of forsterite at 0 K was also predicted.
FULL TEXT:PDF