摘要
利用离散变分 Xα(DV Xα)方法计算了不同大小TiO2 团簇模型的电子能级 ,并与实验结果进行了比较 ;给出了不同团簇的计算结果 ,并据此分析了各团簇的电子结构特征 .结果显示 :随着团簇增大 ,其电子能级的计算结果向能带理论的计算结果接近 ,而小团簇模型则更适合于研究原子之间的键合性质 .
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 result of small cluster shows that it is more suitable for examining the bounding character betwen adjacent atoms.
出处
《西安交通大学学报》
EI
CAS
CSCD
北大核心
2000年第7期44-47,共4页
Journal of Xi'an Jiaotong University
基金
国家自然科学基金资助项目!(5 96 72 0 19)
陕西省自然科学基金资助项目