Chemical bonding in isostructural Li-containing ternary chalcogenides

被引：13

作者：

Basalaev, Yu. M. ^{[1
]}

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

Kitova, E. B. ^{[1
]}

Poplavnoi, A. S. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2007年 / 48卷 / 06期

关键词：

sublattice; difference density; local density functional; chalcopyrite; chalcogenide; chemical bond; electron density;

D O I：

10.1007/s10947-007-0163-0

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

First principle calculations were performed for the first time to study the electronic structure of LiGaTe2, LiInTe2, and LiInSe2 chalcogenides with a chalcopyrite structure. Peculiarities of chemical bonding are discussed and electron density and difference density maps are constructed for crystals and sublattices. Major information about chemical bonding in crystals is conveyed by the difference density. The chemical bond in chalcogenides is a donor-acceptor bond.

引用

页码：1001 / 1005

页数：5

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