摘要
采用第一性原理密度泛函理论计算方法,对层状BC7化合物可能的堆垛结构和电子性质进行了理论预测。总能量、能带结构和态密度的计算结果表明:基于六方氮化硼结构构建的、沿c轴方向以AA方式堆垛的BC7-VⅢ结构是最稳定的,BC7单层及堆垛结构都具有金属导电性。
Structural and electronic properties for twelve possible stacking configurations in layered BC7 based on hexagonal BN and graphite structures have been studied using first-principles pseudopotential density functional method.From the total energies,band structures,and electron density of states,the configuration BC7-VIII with AA stacking sequence along the c-axis based on hexagonal BN structure has been shown to be the most stable structure,and both the monolayer and bulk phases of BC7 are expected to show metallicity.
出处
《廊坊师范学院学报(自然科学版)》
2010年第4期53-56,共4页
Journal of Langfang Normal University(Natural Science Edition)
基金
河南省教育厅自然科学研究计划项目(2010B430014)
河南理工大学青年骨干教师资助计划
河南理工大学博士基金(B2008-51)资助项目