Electronic structure, chemical bond and thermal stability of hydrogen absorber Li_2MgN_2H_2  

作　　者：WANG Qiang CHEN YunGui WU ChaoLing TAO MingDa GAI JingGang 

机构地区：[1]School of Material Science and Engineering, Sichuan University, Chengdu 610065, China [2]State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu 610065, China

出　　处：《Chinese Science Bulletin》2009年第3期497-503,共7页

摘　　要：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.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.

关 键 词：电子结构 化学结合 热稳定性 氢吸收 第一原则 晶体结构 

分 类 号：O44[理学—电磁学]