Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study
Zhang, JF; Zhang, M; Zhao, YW; Zhang, HY; Zhao, LN; Luo, YH; Zhao LN(赵丽娜)
刊名CHINESE PHYSICS B
2015
卷号24期号:6页码:67101
关键词density functional theory structural properties gold properties
学科分类Physics
DOI10.1088/1674-1056/24/6/067101
文章类型Article
英文摘要The geometries, electronic and magnetic properties of the trimetallic clusters FeAlAun (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 Aun+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 FeAlAun clusters each show a pronounced odd-even oscillation with the number of Au atoms.
类目[WOS]Physics, Multidisciplinary
收录类别SCI ; EI
WOS记录号WOS:000358130200060
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228601
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
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Zhang, JF,Zhang, M,Zhao, YW,et al. Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study[J]. CHINESE PHYSICS B,2015,24(6):67101.
APA Zhang, JF.,Zhang, M.,Zhao, YW.,Zhang, HY.,Zhao, LN.,...&赵丽娜.(2015).Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study.CHINESE PHYSICS B,24(6),67101.
MLA Zhang, JF,et al."Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study".CHINESE PHYSICS B 24.6(2015):67101.
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