[1]陈丽梅,王怀谦,郑力新.密度泛函理论对铝铌团簇结构和性质的研究[J].华侨大学学报(自然科学版),2013,34(6):627-631.[doi:10.11830/ISSN.1000-5013.2013.06.0627]
 CHEN Li-mei,WANG Huai-qian,ZHENG Li-xin.DFT Study of the Structures and Properties of NbnAl Clusters[J].Journal of Huaqiao University(Natural Science),2013,34(6):627-631.[doi:10.11830/ISSN.1000-5013.2013.06.0627]
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密度泛函理论对铝铌团簇结构和性质的研究()
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《华侨大学学报(自然科学版)》[ISSN:1000-5013/CN:35-1079/N]

卷:
第34卷
期数:
2013年第6期
页码:
627-631
栏目:
出版日期:
2013-11-20

文章信息/Info

Title:
DFT Study of the Structures and Properties of NbnAl Clusters
文章编号:
1000-5013(2013)06-0627-05
作者:
陈丽梅 王怀谦 郑力新
华侨大学 信息科学与工程学院, 福建 厦门 361021
Author(s):
CHEN Li-mei WANG Huai-qian ZHENG Li-xin
College of Information Science and Engineering, Huaqiao University, Xiamen 361021, China
关键词:
铝铌团簇 密度泛函理论 基态结构 磁性质 踢球模型
Keywords:
NbnAl cluster density functional theory geometrical structures magnetic properties kick model
DOI:
10.11830/ISSN.1000-5013.2013.06.0627
文献标志码:
A
摘要:
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.
Abstract:
The geometrical structures, relative stabilities, electronic, and magnetic properties of Al-doped niobium cluster NbnAl(1≤n≤10)have been systematically investigated by the combination of Saunders “Kick” global minimum stochastic search and density functional theory(DFT)B3PW91 method at the mixed basis set level. Based on the natural population analysis(NPA)results, the total magnetic moment of NbnAl clusters and the local magnetic moment of Nb atom in NbnAl clusters are also investigated in this study. The results demonstrate that the Al atom always occupies the surface of the NbnAl clusters and structural transition does not take place until n=10. It is found that the binding energy becomes smaller after doping the Al atom into Nb cluster. This maybe due to the much larger bond strength of Nb-Nb bond than that of Nb-Al bond.

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备注/Memo

备注/Memo:
收稿日期: 2012-12-24
通信作者: 王怀谦(1981-),男,讲师,主要从事于纳米金属材料电磁结构和光电子能谱理论的研究.E-mail:hqwang@hqu.edu.cn.
基金项目: 国家自然科学基金资助项目(11247257); 福建省自然科学基金资助项目(2012J05005); 华侨大学实验教学改革与建设基金资助项目(66661218)
更新日期/Last Update: 2013-11-20