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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