The nature of the electronic states and photoelectron spectra of oxyanion crystals

被引：11

作者：

Zhuravlev, Yu. N. ^{[1
]}

Korabelnikov, D. V. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 50卷 / 06期

关键词：

nitrites; nitrates; sulfites; sulfates; chlorates; perchlorates; densities of states; Mulliken population; charged state; partial charge; photoelectron spectrum; SPECTROSCOPY; DENSITY; LITHIUM; SOLIDS;

D O I：

10.1007/s10947-009-0151-7

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The densities of states, atomic charges, and partial components were calculated by the B3LYP method for lithium, sodium, and potassium nitrites, nitrates, chlorates, perchlorates, sulfites, and sulfates using a localized basis of atomic orbitals and CRYSTAL06 software. The calculated densities of states N(E) are in good agreement with the experimental photoelectron spectrum (UPS). The crystallographically nonequivalent metal and oxygen atoms are in different charged states, which leads to a splitting of the N(E) bands.

引用

页码：1021 / 1028

页数：8

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