分子軌道計算によるリチウムリン酸塩ガラス中の酸素の局所構造と電子状態の評価

概要

論文の詳細を見る
The validity of separating Ols photoelectron spectra of alkaline phosphate glasses into three peaks assigned to bridging, non-bridging and double-bonded oxygen atoms was discussed on the basis of the molecular orbital caleulations by density functional method. Models used for the calculations were lithium metaphosphate chain clusters consisting of 2, 4 and 5 PO_4 units. Two oxygen atoms around a Li^+ ion, nonbridging oxygen and double-bonded oxygen, were structurally indistinguishable, and were considered to be classified into the same terminal atoms. The Ols orbital energies Of these terminal oxygen atoms were consistent to each other within 0.4 eV. The variation in orbital energies probably results from inhonogeneous broadening caused by the statistically distributed surroundings around PO_4 units. From these results, it was concluded that in Ols photoelectron spectra of phosphate glasses, the separation of the lower binding energy side peak into two bands is not appropriate.
1999-11-01