Electronic structure of titanium dioxide (rutile) cluster

被引：0
|
作者：
Fang, Xiangyi [1 ]
Huang, Liqing [1 ]
Wu, Mingtang [1 ]
Yao, Xi [1 ]
机构：
[1] Xi'an Jiaotong Univ, Xi'an, China
来源：
Hsi-An Chiao Tung Ta Hsueh/Journal of Xi'an Jiaotong University | 2000年 / 34卷 / 07期
关键词：
Atoms - Electronic structure - Variational techniques - X ray photoelectron spectroscopy;
D O I：
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中图分类号：
学科分类号：
摘要：
The energy level and density of states (DOS) for rutile titanium dioxide cluster have been calculated with different sizes by using the numerical discrete variational method. The effects of crystal environment outside the cluster on the electronic structure have been investigated using the Watson and embedded methods. The result of large cluster is in agreement with the rutile valence-band XPS. The results of small cluster shows that it is more suitable for examining the bounding character between adjacent atoms.
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页码：44 / 47
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