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

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

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.

Keywords: density functional theory structural properties gold properties

Received: 18 September 2014
Revised: 02 December 2014
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	31.10.+z	(Theory of electronic structure, electronic transitions, and chemical binding)
	36.40.Cg	(Electronic and magnetic properties of clusters)

Fund: 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).

Corresponding Authors: 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

Cite this article:

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 2015 Chin. Phys. B 24 067101

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

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