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激发态对C60价电荷密度的影响
The Effect on the Valence Charge Density of C60 Brought by s* Excited State
【摘要】 为发展sp3s*紧束缚模型,用于计算笼状纳米结构的电子结构.具体考虑了s*激发态对C60电子结构的影响.计算了C60团簇的能带结构和电子几率密度.计算的能隙值1.893eV与实验值符合得很好.同时,计算的结果也能对价带和导带进行很好的描述.
【Abstract】 We have developed the sp3s* tight-binding model and used this model to calculate the electronic structures of cagelike nanostructured systems.Specially, the effect on the electronic structure of C60 for s* excited state is taken into account. The band structure and the electronic probability density of C60 cluster are calculated. The calculated energy gap 1.893eV is good agreement with the experimental value. The valance band and conduction band can be described very well by our calculated results as well.
【关键词】 s*激发态；
C60；
电子态；
价电荷密度；
【Key words】 s* excited state； C60； electronic states； valence charge density；
【Key words】 s* excited state； C60； electronic states； valence charge density；
【基金】 湖南省教育厅科研基金资助项目(04C203).
- 【文献出处】 湖南城市学院学报(自然科学版) , 编辑部邮箱 ,2005年01期
- 【分类号】O562.4
- 【下载频次】47