%0 Journal Article
%T Formation Energies of the Lithium Intercalations in MoS2
%A Aiyu LI
%A Huiying LIU
%A Zizhong ZHU
%A Meichun HUANG
%A Yong YANG
%A <br>Aiyu
%A LI
%A Huiying
%A LIU
%A Zizhong
%A ZHU
%A Meichun
%A HUANG
%A Yong
%A YANG
%J 材料科学技术学报
%D 2006
%I 
%X First-principles calculations have been performed to study the lithium intercalations in MoS2. The formation energies, changes of volumes, electronic structures and charge densities of the lithium intercalations in MoS2 are presented. Our calculations show that during lithium intercalations in MoS2, the lithium intercalation formation energies per lithium atom are between 2.5 eV to 3.0 eV, The volume expansions of MoS2 due to lithium intercalations are relatively small
%K Formation energies
%K MoS2
%K Li intercalation
%K ab initio calculation<br>生成能
%K 硫化锰
%K 锂
%K 从头计算法
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=84529CA2B2E519AC&jid=324DC3CAB22330DB19158AE0A9B7BFA5&aid=F61D0B7F07BFF27ACB3CB07E58BD50C7&yid=37904DC365DD7266&vid=BC12EA701C895178&iid=CA4FD0336C81A37A&sid=1371F55DA51B6E64&eid=1AE5323881A5ECDC&journal_id=1005-0302&journal_name=材料科学技术学报&referenced_num=0&reference_num=18