Li吸附对石墨烯、BC_3、C_3N电学性质影响的第一性原理研究  

First principle calculations on electrical properties effect of Li on graphene,BC_3,C_3N surface

作　　者：刘学杰[1] 贾颖[1] 姜永军[1] 李沛艾 任元[1] 

机构地区：[1]内蒙古科技大学机械工程学院,内蒙古包头014010

出　　处：《功能材料》2015年第7期7056-7061,共6页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(50845065);内蒙古自然科学基金资助项目(2014MS0516)

摘　　要：基于密度泛函理论(DFT)的第一性原理方法,对Li在未掺杂和B(N)掺杂浓度为25%(原子分数)的石墨烯表面最稳定位置的吸附进行了结构优化,计算了本征石墨烯及B(N)掺杂石墨烯吸附Li前后的能带结构、态密度、电荷转移、差分电荷密度和结合能。计算结果表明,B掺杂浓度为25%(原子分数)时可显著提高石墨烯的Li吸附能,N掺杂浓度为25%(原子分数)时减弱了石墨烯的Li吸附能。吸附Li后的石墨烯、BC3和C3N体系均显示出金属性。The geometrical structures of Li atom adsorption on the most stable sites of pristine and boron(nitrogen)-doped concentration for 25%(atom fraction)graphene were optimized by using first principle method based on density functional theory(DFT).The band structures,density of states(DOS),electron transferring,electron density differences and binding energies of both pristine and boron(nitrogen)-doped graphene were calculated theoretically.The results revealed that when B-doped concentration which was 25% enhances remarkably the adsorbing energy of Li atom on graphene.But the results suggest that when N-doped concentration which was 25% decreases the adsorbing energy of Li atom on graphene.After Li adsorbed on graphene,BC3 and C3N they all have metal properties.

关 键 词：第一性原理 石墨烯 B(N)掺杂石墨烯 Li吸附 电子结构 

分 类 号：TB332[一般工业技术—材料科学与工程]