DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

被引：0

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作者：

Waranyu Pipornpong

Benjawan Kaewruksa

Vithaya Ruangpornvisuti

机构：

[1] Chulalongkorn University,Department of Chemistry, Faculty of Science

来源：

Structural Chemistry | 2016年 / 27卷

关键词：

Low-spin; High-spin state; ZnO sodalite-like cage; Metal doping; Nonmetal doping; DFT; NBO;

D O I：

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学科分类号：

摘要：

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页码：773 / 784

页数：11

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[1] DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties
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Kaewruksa, Benjawan
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STRUCTURAL CHEMISTRY, 2016, 27 (03) : 773 - 784
[2] DFT investigation on adsorption of di-, tri- and tetra-atomic gases on Sc-doped ZnO sodalite like cage for gas sensing purpose
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MATERIALS CHEMISTRY AND PHYSICS, 2018, 217 : 63 - 73
[3] The electronic structures and properties of transition metal-doped silicon nanoclusters: A density functional investigation
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Kumar, Manish
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