原子与分子物理学报2018，Vol.35Issue(3)：422-428,7.DOI:10.3969/j.issn.1000-0364.2018.03.010
碱金属在磷烯表面吸附和迁移行为的第一性原理研究
First－principles study of adsorption and diffusion properties of alkali metaladatoms on phosphorene
摘要
Abstract
The alkali metal adatom(Li,Na,K)－phosphorene systems were studied using the plane wave pesu-dopotential method based on density functional theory(DFT).The adsorption,electronic and diffusion proper-ties for alkali metal－phosphorene systems were calculated.Alkali adatoms prefer to adsorb at the H site of phos-phorene.The charge transfers from alkali metal adatoms to phosphorene.The alkali metal adatom－phosphorene systems exhibit ionic property.The adsorption energy from low to high is ΔELi－phosphorene>ΔEK－phosphorene>ΔENa－phosphorene.Li→Na→K,the degree of ionic property of alkali metal－phosphorene systems increases with the increasing atomic number of alkali metal atom.The decrease in diffusion energy indicates that diffusion behavior of alkali metal adatoms on the surface of phosphorene is more and more easy.关键词
第一性原理/磷烯/迁移Key words
First－principles/Phosphorene/Adsorption/Diffusion分类
化学化工引用本文复制引用
谭心,李璇,于长永,刘学杰,孙士阳,任元,祁晖,董轶楠..碱金属在磷烯表面吸附和迁移行为的第一性原理研究[J].原子与分子物理学报,2018,35(3):422-428,7.基金项目
国家自然科学基金(51562031) （51562031）
内蒙古自然科学基金(2015MS0550) （2015MS0550）
内蒙古自然科学基金(2015MS0554) （2015MS0554）
内蒙古自治区高等学校科学研究项目(NJZY153) （NJZY153）
包头市重大科技发展项目(2012Z1006－2) （2012Z1006－2）
