Quantum Chemistry in Functional Inorganic Materials

被引：16

作者：

Onishi, Taku ^{[1
,2
,3
]}

机构：

[1] Mie Univ, Dept Chem Mat, Grad Sch Engn, Tsu, Mie 514, Japan

[2] Mie Univ, Ctr Ultimate Technol Nanoelect, Tsu, Mie 514, Japan

[3] Univ Oslo, Dept Chem, CTCC, Oslo, Norway

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL 64 | 2012年 / 64卷

关键词：

EFFECTIVE EXCHANGE INTEGRALS; BROKEN-SYMMETRY METHODS; THEORETICAL CALCULATIONS; MAGNETIC-PROPERTIES; IONIC-CONDUCTIVITY; ROOM-TEMPERATURE; TITANIUM-OXIDES; SINGLE-CRYSTAL; COUNTER CATION; CLUSTER-MODELS;

D O I：

10.1016/B978-0-12-396498-4.00002-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The functional inorganic materials such as magnetic material, photocatalyst, and ion conductor have been widely developed for the practical use of the energy production system. In order to clarify their functionalities, we performed hybrid-density functional theory (DFT) calculations, based on the molecular orbital method. Onishi chemical bonding rule was established to judge the chemical bonding character in their molecular orbitals. This chapter reviews our studies on clarifying the mechanism of functionalities for the functional inorganic materials.

引用

页码：31 / 81

页数：51

共 63 条

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