Cs原子在五边形石墨烯表面吸附的理论研究  

Theoretical Investigation of Adsorption of Cs Atom on the Surface of Pentagon Graphene

作　　者：李宇鹏 马永祥 毕冬梅[2] LI Yupeng;MA Yongxiang;BI Dongmei(Academic Affairs Office Changchun University,Changchun 130022,China;College of Science,Changchun University,Changchun 130022,China)

机构地区：[1]长春大学教务处,长春130022 [2]长春大学理学院,长春130022

出　　处：《长春大学学报》2018年第12期12-15,共4页Journal of Changchun University

基　　金：吉林省教育厅项目(2016288;JJKH20180936KJ)

摘　　要：采用第一原理研究了Cs原子吸附的五边形石墨烯的几何结构、吸附能、能带结构、态密度和功函数。研究结果表明,B33位是Cs原子在五边形石墨烯表面最稳定的吸附位,Cs原子吸附后五边形石墨烯的费米能级上升,功函数明显降低,电荷由Cs原子转移到五边形石墨烯上。The geometrical structure,adsorption energy,band structure,state density and work function of pentagon graphene after the adsorption of Cs atom have been investigated by using first-principle.The results indicate that the site of B33 on the surface of pentagon graphene is the most stable adsorption site for Cs atom.After the adsorption of Cs atom,the Fermi level of pentagon graphene shifts upwards,the work function decreases significantly,and the charge transfers from the adsorbed Cs atom to the pentagon graphene.

关 键 词：五边形石墨烯 吸附 第一原理 

分 类 号：TB303[一般工业技术—材料科学与工程]