石墨烯吸附钛原子的第一性原理计算  

First-principles calculation of titanium adsorption on graphene

作　　者：何小晶 原梅妮[1] 史明东 陈贺贺[1] HE Xiao-Jing;YUAN Mei-Ni;SHI Ming-Dong;CHEN He-He(Mechanical and Electrical Engineering Institute,NorthUniversity of China,Taiyuan 030051)

机构地区：[1]中北大学机电工程学院,太原030051

出　　处：《原子与分子物理学报》2018年第2期353-358,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51201155);山西省自然科学基金(2012011019-1)

摘　　要：基于密度泛函理论研究了单个钛原子分别位于本征石墨烯(GR)、点缺陷石墨烯(包括空位石墨烯(DGR)和氮掺杂石墨烯(N-GR))薄片表面的吸附机理.通过计算钛原子在本征石墨烯表面不同位置时的吸附结构和吸附能,发现最稳定吸附位置是碳六元环的中心;计算了各个吸附体系的吸附能、态密度和差分电荷密度,研究表明三个吸附体系碳钛间均产生了电子轨道杂化,掺氮后的石墨烯对钛原子的吸附性能略微增强,而空位石墨烯对钛的吸附能是本征石墨烯的4倍,费米能级附近电子态局域化程度最大,吸附效果最好.The adsorption mechanism of a single titanium atom on the surface of intrinsic graphene(GR),point defective graphene(including vacancy graphene(DGR)and nitrogen-doped graphene(N-GR))was studied based on density functional theory.It was found that the most stable adsorption site is the center of the carbon six-membered ring by calculating the adsorption structure and adsorption energy of the titanium at different positions on the surface of the intrinsic graphene.The adsorption energy,density of states and charge density difference of each adsorption system were calculated,it was found that the carbon and titanium of the three adsorption systems produce electron orbital hybridization,and adsorption performance of Ti on graphene after doping nitrogen is slightly enhanced,while the adsorption energy of titanium on vacancy graphene is four times that of intrinsic graphene,the electronic state near Fermi level is the largest localized,and the adsorption effect is the best.

关 键 词：石墨烯 吸附 态密度 差分电荷密度 密度泛函 

分 类 号：O483[理学—固体物理]