Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study

doi:10.1088/1674-1056/24/6/067101

中国物理B ›› 2015, Vol. 24 ›› Issue (6): 67101-067101.doi: 10.1088/1674-1056/24/6/067101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Structural, electronic, and magnetic properties in FeAlAu_n (n=1-6) clusters: A first-principles study

张健飞^a, 张孟^a, 赵艳伟^a, 张红雨^a, 赵丽娜^b, 罗有华^a

a Department of Physics, East China University of Science and Technology, Shanghai 200237, China;
b CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China

收稿日期:2014-09-18 修回日期:2014-12-02 出版日期:2015-06-05 发布日期:2015-06-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11204079, 11304096, and 11404333) and the Natural Science Foundation of Shanghai, China (Grant No. 12ZR1407000).

Structural, electronic, and magnetic properties in FeAlAu_n (n=1-6) clusters: A first-principles study

Zhang Jian-Fei (张健飞)^a, Zhang Meng (张孟)^a, Zhao Yan-Wei (赵艳伟)^a, Zhang Hong-Yu (张红雨)^a, Zhao Li-Na (赵丽娜)^b, Luo You-Hua (罗有华)^a

a Department of Physics, East China University of Science and Technology, Shanghai 200237, China;
b CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China

Received:2014-09-18 Revised:2014-12-02 Online:2015-06-05 Published:2015-06-05
Contact: Zhang Meng, Luo You-Hua E-mail:mzhang@ecust.edu.cn;yhluo@ecust.edu.cn
About author:71.15.Mb; 31.10.+z; 36.40.Cg
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11204079, 11304096, and 11404333) and the Natural Science Foundation of Shanghai, China (Grant No. 12ZR1407000).

摘要/Abstract

摘要： The geometries, electronic and magnetic properties of the trimetallic clusters FeAlAu_n (n=1–6) are systematically investigated using density functional theory (DFT). A number of new isomers are obtained to probe the structural evolutions. All doped clusters show larger relative binding energies than pure Au_n+2 partners, indicating that doping with Fe and Al atoms can stabilize the Au_n clusters. The highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps, vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters. Magnetism calculations demonstrate that the magnetic moments of FeAlAu_n clusters each show a pronounced odd–even oscillation with the number of Au atoms.

关键词: density functional theory, structural properties, gold properties

Abstract: The geometries, electronic and magnetic properties of the trimetallic clusters FeAlAu_n (n=1–6) are systematically investigated using density functional theory (DFT). A number of new isomers are obtained to probe the structural evolutions. All doped clusters show larger relative binding energies than pure Au_n+2 partners, indicating that doping with Fe and Al atoms can stabilize the Au_n clusters. The highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps, vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters. Magnetism calculations demonstrate that the magnetic moments of FeAlAu_n clusters each show a pronounced odd–even oscillation with the number of Au atoms.

Key words: density functional theory, structural properties, gold properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding) 36.40.Cg (Electronic and magnetic properties of clusters)

张健飞, 张孟, 赵艳伟, 张红雨, 赵丽娜, 罗有华. Structural, electronic, and magnetic properties in FeAlAu_n (n=1-6) clusters: A first-principles study[J]. 中国物理B, 2015, 24(6): 67101-067101.

Zhang Jian-Fei (张健飞), Zhang Meng (张孟), Zhao Yan-Wei (赵艳伟), Zhang Hong-Yu (张红雨), Zhao Li-Na (赵丽娜), Luo You-Hua (罗有华). Structural, electronic, and magnetic properties in FeAlAu_n (n=1-6) clusters: A first-principles study[J]. Chin. Phys. B, 2015, 24(6): 67101-067101.

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Structural, electronic, and magnetic properties in FeAlAu_n (n=1-6) clusters: A first-principles study

Structural, electronic, and magnetic properties in FeAlAu_n (n=1-6) clusters: A first-principles study

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