| NaY(BH_4)_2Cl_2电子结构的第一性原理计算 |
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| 作者单位： | ;1.西北大学现代物理研究所 |
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| 摘 要： | 运用第一性原理方法研究了NaY(BH4)2Cl2的物理和化学性质.发现NaY(BH4)2Cl2是一种间接带隙为5.14eV的绝缘体.通过对其态密度分析得知NaY(BH4)2Cl2中B和H仍以共价键相结合,电荷是从Na原子和Y原子转移到BH4四面体和Cl原子的.另外计算得到其氢原子解离能与其他配位氢化物接近.
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| 关 键 词： | NaY(BH4)2Cl2 电子结构 储氢材料 |
First Principles Calculations of the Electronic Structure of NaY(BH_4)_2Cl_2 |
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| Institution: | ,Institute of Modern Physics,Northwest University |
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| Abstract: | First principles calculations are used to study the physical and chemical properties of NaY(BH4)2Cl2.NaY(BH4)2Cl2is found to be an insulator with indirect band gap of 5.14 eV.The analysis of density of state(DOS)and partial density of state(PDOS)indicates the charge is transferred from Na and Y to BH4 tetrahedron and Cl element.B-H retains covalent bond as NaY(BH4)2Cl2is formed.Hydrogen removal energy is found to be similar to the value of other complex hydrides. |
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| Keywords: | NaY(BH4)2Cl2 electronic structure hydrogen storage material |
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