Electronic structure, chemical bond and thermal stability of hydrogen absorber Li_2MgN_2H_2 |
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| Authors: | WANG Qiang CHEN YunGui WU ChaoLing TAO MingDa & GAI JingGang School of Material Science Engineering Sichuan University Chengdu China State Key Laboratory of Polymer Materials Engineering |
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| Institution: | WANG Qiang1,CHEN YunGui1,WU ChaoLing1,TAO MingDa1 & GAI JingGang2 1 School of Material Science , Engineering,Sichuan University,Chengdu 610065,China,2 State Key Laboratory of Polymer Materials Engineering |
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| Abstract: | 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 electro... |
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| Keywords: | first principle exchange-correlation function crystal structure electron density of states nature of chemical bond |
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