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(Mg(BH4)2)n团簇结构与性质的密度泛函理论研究

Study on thestructures and properties of(Mg(BH4)2)n clusters by density functional theory
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摘要 采用了密度泛函理论中的杂化密度泛函B3LYP方法,在6-31G*基组水平上对[Mg(BH4)2]n(n=1-3)团簇的结构进行了优化,几何结构优化时自旋多重度取了1、3、5等多种情况进行计算.最后对最稳定结构的振动特性、成键特性、电荷特性和稳定性等进行了研究.结论表明:团簇最稳定结构易形成链状结构,其中Mg-B键长为0.210~0.253nm,-BH 4基中靠近Mg原子处的B-H键长约为0.125nm、远离Mg原子处的B-H键长为0.119nm.对比团簇和晶体的光谱结构表明,-BH4基在团簇和晶体中结构基本一致.Mg原子的自然电荷在1.687~1.757 e之间,B原子的自然电荷在-0.702~-0.788e之间,H原子基本不参与电荷转移,其自然电荷在-0.094~0.070e之间.团簇中Mg原子和-BH4基之间相互作用呈现较强的离子性,Mg(BH4)2团簇具有相对较高的动力学稳定性. The structures of[Mg(BH4)2]n(n=1-3)clusters are optimized at 6-31G*basis set using the hybrid density functional B3LYP method in density functional theory.Geometric structure optimization of the spin multi-degree takes 1,3,5 and other conditions to calculate.The stablest isomers,electronic structures,vibrational properties,bonds properties,and ionization potentials are analyzed.The results show that the stablest structure of the cluster is easy to form a chain structure,in which the Mg-B bond length is 0.210~0.253nm,the B-H bond length near the Mg atom in the-BH4 group is about 0.125nm,and the B-H bond away from the Mg atom is 0.119 nm.The comparative study of spectrum between clusters and crystal shows that the structure of-BH4 in clusters is consistent with that in crystal.The natural charges are 1.687~1.757e for Mg atoms,-0.702~-0.788e for B atoms,and-0.094~0.070e for H atom,respectively.The interaction between Mg atoms and-BH4 groups in the clusters shows strong ionic properties and Mg(BH 4)2 clusters have relatively high kinetic stability.
作者 范嘉佳 张梅玲 陈玉红 FAN Jia-Jia;ZHANG Mei-Ling;CHEN Yu-Hong(State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals,Lanzhou University of Technology,Lanzhou 730050,China;School of Science,Lanzhou University of Technology,Lanzhou 730050,China)
出处 《原子与分子物理学报》 CAS 北大核心 2019年第1期55-60,共6页 Journal of Atomic and Molecular Physics
基金 国家自然科学基金(51562022) 甘肃省自然科学基金(17JR5RA123).
关键词 Mg(BH4)2团簇 第一性原理 储氢 Mg(BH 4)2 clusters First-principles calculation Hydrogen storage
作者简介 范嘉佳(1993-),女,河南信阳人,硕士,主要研究领域为储氢材料的第一性原理研究;通讯作者:陈玉红.E-mail:chenyh@lut.cn.
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