[1]陈朝华,刘 凯,谢 尊.TMAu5(TM=Y-Cd)团簇稳定结构与电磁特性的第一性原理[J].四川师范大学学报(自然科学版),2018,(04):528-534.[doi:10.3969/j.issn.1001-8395.2018.04.017]
 CHEN Zhaohua,LIU Kai,XIE Zun.Geometric, Electronic and Magnetic Properties of TMAu5(TM=Y-Cd): a First-Principles[J].Journal of SichuanNormal University,2018,(04):528-534.[doi:10.3969/j.issn.1001-8395.2018.04.017]
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TMAu5(TM=Y-Cd)团簇稳定结构与电磁特性的第一性原理()
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《四川师范大学学报(自然科学版)》[ISSN:1001-8395/CN:51-1295/N]

卷:
期数:
2018年04期
页码:
528-534
栏目:
基础理论
出版日期:
2018-04-15

文章信息/Info

Title:
Geometric, Electronic and Magnetic Properties of TMAu5(TM=Y-Cd): a First-Principles
文章编号:
1001-8395(2018)04-0528-07
作者:
陈朝华1 刘 凯1 谢 尊2
1.石家庄理工职业学院 通识教育学院, 河北 石家庄 050228;
2.河北师范大学 物理科学与信息工程学院新型薄膜材料重点实验室, 河北 石家庄 050024
Author(s):
CHEN Zhaohua1 LIU Kai1 XIE Zun2
1.College of General Knowledge Education, Shijiazhuang Institute of Technology, Shijiazhuang 050228, Hebei;
2.College of Physics Science and Information Engineering and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050024
关键词:
密度泛函理论 TMAu5团簇 电子结构 磁特性
Keywords:
density functional theory TMAu5 clusters electronic structures magnetic properties
分类号:
O641
DOI:
10.3969/j.issn.1001-8395.2018.04.017
文献标志码:
A
摘要:
应用密度泛函理论,对TMAu5(TM=Y-Cd)团簇的稳定结构与电磁特性进行详细计算.优化结果显示,TM与Au形成较大配位数的结构为TMAu5的基态结构,其中除TMAu5(TM=Y-Nb)为立体结构外,其余全部为平面结构.通过计算TMAu5的平均结合能和能隙,探讨其相对稳定性和化学活性,发现除了Mo、Rh、Pd和Cd之外的其他TM原子明显地加强主团簇的稳定性; 相比Au6而言,除了AgAu
Abstract:
Density functional calculations have been performed for the structural, electronic, and magnetic properties of TMAu5(TM=Y-Cd)clusters.Geometry optimizations indicate that the TM atoms in the most stable structure of TMAu5 prefer to occupy the most highly coordinated position.The ground-state clusters possess a planar structure except TMAu5(TM=Y-Nb)which adopt three-dimensional structure.The relative stability and chemical activity are investigated through the averaged binding energy and energy gap for the most stable TMAu5 clusters.It is found that the TM atoms(excluding the Mo, Rh, Pd and Cd atoms)can enhance the stability of the host cluster.The chemical activity of TMAu5 clusters, except for AgAu5, is higher than that of the Au6 cluster.Mülliken population analyses suggest that the charge always transfers from the TM atom to Au atoms.The magnetism analyses show that the total magnetic moment of these TMAu5 clusters varies from 0 to 4 μB and is mainly localized on the TM atom for TM=Mo-Pd, the 4d electrons in TM atom play a dominant role in the determination of the magnetism of the TM atom in TMAu5 clusters.The above characteristics suggest that TMAu5 could have potential utility in new nanomaterials with tunable magnetic moment.

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备注/Memo

备注/Memo:
收稿日期:2017-11-24 接受日期:2017-12-22
基金项目:河北省自然科学基金(A2015205179)
第一作者简介:陈朝华(1983—),男,讲师,主要从事新材料的模拟与设计研究,E-mail:chenzhaohua66@126.com
更新日期/Last Update: 2018-04-15