原子与分子物理学报2016，Vol.33Issue(6)：1093-1099,7.DOI:10.3969/j.issn.1000-0364.2016.12.023
双层石墨烯吸附碱金属原子的第一性原理研究
First-principles study of alkali metal adsorptions on bilayer graphene
摘要
Abstract
Using the first-principles method based on the density functional theory, the adsorption energies, migration processes and electronic properties for the Li, Na, K and Rb adsorbed on the bilayer graphene ( BLG) were calculated. The calculated adsorption energies indicate that both Li and Na atoms tend to aggregate into clusters, and the K and Rb atoms can dispersive on the BLG. The energy barriers for alkali-metal atoms migra-tion decrease with the increasing of the atomic radius. The adsorption systems exhibit metallic character since the Fermi level shifts up into the conduction band due to the electrons transfer from adatoms to the BLG. Analysis of the charge density differences and electronic structures of these adsorption systems shows that ionic bond takes place between the alkali-metal atoms ( Li, Na, K and Rb) and the BLG.关键词
双层石墨烯/碱金属/吸附能/电子结构/密度泛理论Key words
Bilayer graphene/Alkali metal/Adsorption energy/Electronic structure/Density functional theory分类
化学化工引用本文复制引用
杨绍斌,李思南,唐树伟,沈丁,孙闻,董伟..双层石墨烯吸附碱金属原子的第一性原理研究[J].原子与分子物理学报,2016,33(6):1093-1099,7.基金项目
国家自然科学基金(51274119) （51274119）
