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First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene

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【作者】 黄娟； 陈红金； 吴木生； 刘刚； 欧阳楚英； 徐波；

【Author】 HUANG Juan;CHEN Hong-Jin;WU Mu-sheng;LIU Gang;OUYANG Chu-Ying;XU Bo;College of Physics and Communication Electronics,Jiangxi Normal University;

【机构】 College of Physics and Communication Electronics,Jiangxi Normal University；

【摘要】 The adsorption and diffusion of lithium on silicene are studied by using the first-principles method.It is found that the adsorption energy of Li adsorbing on silicene is significantly larger than that of Li adsorbing on graphene.With the increasing concentration of adsorbed Li atoms,the adsorption energy also increases.The diffusion barrier of Li on silicene is relatively low,which is insensitive to the concentration of adsorbed atoms.

【Abstract】 The adsorption and diffusion of lithium on silicene are studied by using the first-principles method.It is found that the adsorption energy of Li adsorbing on silicene is significantly larger than that of Li adsorbing on graphene.With the increasing concentration of adsorbed Li atoms,the adsorption energy also increases.The diffusion barrier of Li on silicene is relatively low,which is insensitive to the concentration of adsorbed atoms.

【基金】 Supported by the National Natural Science Foundation of China under Grant Nos 10904054,11264014 and 11234013;the Natural Science Foundation of Jiangxi Province under Grant Nos 2009GQW008 and 2010GZW0028;the Foundation of Jiangxi Normal University(No 2261);Cultivating Youths of Outstanding Ability in Jiangxi Normal University
  • 【文献出处】 Chinese Physics Letters ,中国物理快报(英文版) , 编辑部邮箱 ,2013年01期
  • 【分类号】O469
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