%0 Journal Article
%T Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2<br>
%A Qiang Wang
%A YunGui Chen
%A ChaoLing Wu
%A MingDa Tao
%A JingGang Gai
%A <br>
%J 科学通报(英文版)
%D 2009
%I 
%X The lowest total energy crystal structure of Li2MgN2H2 was identified by the first principle calculation with RPBE exchange-correlation function. Furthermore, the fine structure parameters of this crystal structure were calculated with PBE and PW91 exchange-correlation function. In a further step, the density of states, electron density, charge density difference on (0 0 1) plane and heat of formation of Li2MgN2H2 hydrogenation were computed with PW91 exchange-correlation function. Consequently, the electronic structures and chemical bonds in this compound were analyzed and discussed, and then the thermodynamic character of Li2MgN2H2 for hydrogen storage was evacuated.
%K first principle
%K exchange-correlation function
%K crystal structure
%K electron density of states
%K nature of chemical bond<br>
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=96E6E851B5104576C2DD9FC1FBCB69EF&jid=DD6615BC9D2CFCE0B6F945E8D5314523&aid=5EC4C310B8D3D21E42CD52B843362900&yid=DE12191FBD62783C&vid=318E4CC20AED4940&iid=38B194292C032A66&sid=CEFA535D01173730&eid=9296A146D1D94BC4&journal_id=1001-6538&journal_name=科学通报(英文版)&referenced_num=0&reference_num=41