The Study of Band Structure of Graphite Intercalation Compound Containing Sodium Calculated Using Density Functional Theory
[摘要] Sodium intercalation in graphite (GIC-Na) was investigated by the first principle calculation. The structure of GIC-Na was calculated using density functional theory (DFT) with the aid of CASTEP module of Material Studio. The exchange correlation functional has been treat by local density approximation (LDA) and generalized gradient approximation (GGA). It was shown that, unlike potassium GIC and lithium GIC, the band gap of GIC-Na was not induced and has same value of band gap with bulk graphite.
[发布日期] [发布机构] Faculty of Sciences and Technology, Universiti Sains Islam Malaysia (USIM) Nilai, Negeri Sembilan; 71800, Malaysia^1;Department of Physics, Center for Defence Foundation Studies, Universiti Pertahanan Nasional Malaysia, Kuala Lumpur; 59200, Malaysia^2;Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur; 50603, Malaysia^3
[效力级别] 化学 [学科分类]
[关键词] Exchange-correlation functionals;First principle calculations;Generalized gradient approximations [时效性]
