A Density Functional Study of N-Doped TiO2 Anatase Cluster

被引：0

作者：

Cao Fei

Tan Kai ^{[1
]}

Lin Meng-Hai

Zhang Qiang-Er

机构：

[1] Xiamen Univ, State Key Lab Phys Chem Solid Surface, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 28卷 / 08期

基金：

中国国家自然科学基金;

关键词：

N-doped TiO2; DFT; HOMO-LUMO gap; PHOTOCATALYTIC ACTIVITY; PHOTOREACTIVITY;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A systematic study on geometry, electronic structure and vibrational properties of N-doped TiO2 anatase cluster, within the framework of the density functional theory, has been performed in this work. The calculations confirmed that the most structures in substitutional model consist of a two-coordinate bridge structure and a three-coordinate hollow structure. The calculated results can well explain the red shift in N-doped TiO2 observed in experiments. The study provides an illustration for the N-doped anatase from the viewpoint of chemical bonding theory.

引用

收藏

页码：998 / 1002

页数：5

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