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

	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
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.
学科主题	Physics
类目[WOS]	Physics, Multidisciplinary
收录类别	SCI ; EI
WOS记录号	WOS:000358130200060
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/228601]
专题	高能物理研究所_多学科研究中心
推荐引用方式 GB/T 7714	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.