Structural evolutions and electronic properties of AunGd (n=6-15) small clusters: A first principles study

doi:10.1088/1674-1056/27/8/083601

Abstract Structural, electronic, and magnetic properties of Au_nGd (n=6-15) small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simulations. The calculated binding energies indicate that after doping a Gd atom Au_nGd cluster is obviously more stable than a pure Au_n+1 cluster. Au₆Gd with the quasiplanar structure has a largest magnetic moment of 7.421 μ_B. The Gd-4f electrons play an important role in determining the high magnetic moments of Au_nGd clusters, but in Au₆Gd and Au₁₂Gd clusters the unignorable spin polarized effects from the Au-6s and Au-5d electrons further enhance their magnetism. The HOMO-LUMO (here, HOMO and LUMO stand for the highest occupied molecular orbital, and the lowest unoccupied molecular orbital, respectively) energy gaps of Au_nGd clusters are smaller than those of pure Au_n+1 clusters, indicating that Au_nGd clusters have potential as new catalysts with enhanced reactivity.

Keywords: Au_nGd clusters structural evolution first-principles calculations electronic structure magnetic property

Received: 31 January 2018
Revised: 17 April 2018
Accepted manuscript online:

PACS:	36.40.Cg	(Electronic and magnetic properties of clusters)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	61.46.-w	(Structure of nanoscale materials)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2014CB643703), the National Natural Science Foundation of China (Grant Nos. 11464008 and 51401060), the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Grant Nos. 2014GXNSFGA118001 and 2016GXNSFGA380001), and the Guangxi Provincial Key Laboratory of Information Materials (Grant Nos. 1210908-215-Z and 131022-Z).

Corresponding Authors: Chao-Hao Hu
E-mail: chaohao.hu@guet.edu.cn

Cite this article:

Han-Xing Zhang(张汉星), Chao-Hao Hu(胡朝浩), Dian-Hui Wang(王殿辉), Yan Zhong(钟燕), Huai-Ying Zhou(周怀营), Guang-Hui Rao(饶光辉) Structural evolutions and electronic properties of Au_nGd (n=6-15) small clusters: A first principles study 2018 Chin. Phys. B 27 083601

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Structural evolutions and electronic properties of AunGd (n=6-15) small clusters: A first principles study

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Structural evolutions and electronic properties of Au_nGd (n=6-15) small clusters: A first principles study