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密度泛函理论对铝铌团簇结构和性质的研究

DOI: 10.11830/ISSN.1000-5013.2013.06.0627

Keywords: 铝铌团簇, 密度泛函理论, 基态结构, 磁性质, 踢球模型

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Abstract:

结合Saunders全局优化踢球模型与密度泛函理论(DFT)B3PW91方法,在混合基组水平上系统地研究Al掺杂Nbn团簇体系NbnAl(1≤n≤10)团簇的几何结构、电子性质和磁性,并利用自然布局分析(NPA)计算了铝铌团簇中铌原子的局域磁矩.研究结果表明:NbnAl(1≤n≤10)团簇中掺杂的铝原子通常位于团簇的表面,铝原子由“戴帽”式结构向内嵌结构转变发生在n=10,铌团簇中掺入铝原子后,结合能变小,应该归因于Nb-Nb与Nb-Al键的各自键能差别.

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