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

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

中国物理B ›› 2018, Vol. 27 ›› Issue (8): 83601-083601.doi: 10.1088/1674-1056/27/8/083601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

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)

1 Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China;
2 School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China

收稿日期:2018-01-31 修回日期:2018-04-17 出版日期:2018-08-05 发布日期:2018-08-05
通讯作者: Chao-Hao Hu E-mail:chaohao.hu@guet.edu.cn
基金资助:
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).

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

Han-Xing Zhang(张汉星)^1,2, Chao-Hao Hu(胡朝浩)^1,2, Dian-Hui Wang(王殿辉)^1,2, Yan Zhong(钟燕)^1,2, Huai-Ying Zhou(周怀营)^1,2, Guang-Hui Rao(饶光辉)^1,2

1 Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China;
2 School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China

Received:2018-01-31 Revised:2018-04-17 Online:2018-08-05 Published:2018-08-05
Contact: Chao-Hao Hu E-mail:chaohao.hu@guet.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: Au_nGd clusters, structural evolution, first-principles calculations, electronic structure, magnetic property

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.

Key words: Au_nGd clusters, structural evolution, first-principles calculations, electronic structure, magnetic property

中图分类号: (Electronic and magnetic properties of clusters)

36.40.Cg

73.22.-f (Electronic structure of nanoscale materials and related systems) 61.46.-w (Structure of nanoscale materials)

张汉星, 胡朝浩, 王殿辉, 钟燕, 周怀营, 饶光辉. Structural evolutions and electronic properties of Au_nGd (n=6-15) small clusters: A first principles study[J]. 中国物理B, 2018, 27(8): 83601-083601.

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[J]. Chin. Phys. B, 2018, 27(8): 83601-083601.

参考文献 40

[1]	Hammer B and Nørskov J K 1995 Nature 376 238
[2]	Sun K J, Kohyama M, Tanaka S and Takeda S 2015 J. Energy Chem. 24 485
[3]	Haruta M, Tsubota S, Kobayashi T, Kageyama H, Genet M J and Delmon B 1993 J. Catal. 144 175
[4]	Zhang M, He L M, Zhao L X, Feng X J and Luo Y H 2009 J. Phys. Chem. C 113 6491
[5]	Lim Y T, Cho M Y, Choi B S, Lee J M and Chung B H 2008 Chem. Commun. 49 30
[6]	Wang J, Liu J, Liu Y, Wang L M, Cao M J, Ji Y L, Wu X C, Xu Y Y, Bai B, Miao Q, Chen C Y and Zhao Y L 2016 Adv. Mater. 28 8950
[7]	Gao Y, Wang B, Lei Y Y, Teo B K and Wang Z G 2016 Nano Res. 9 622
[8]	Tsukamoto D, Shiraishi Y, Sugano Y, Ichikawa S, Tanaka S and Hirai T 2012 J. Am. Chem. Soc. 134 6309
[9]	Haruta M 1997 Catal. Today 36 153
[10]	Hughes M D, Xu Y J, Jenkins P, McMorn P, Landon P, Enache D I, Carley A F, Attard G A, Hutchings G J, King F, Stitt E H, Johnston P, Griffin K and Kiely CJ 2005 Nature 437 1132
[11]	Shekhar M, Wang J, Lee W S, Williams W D, Kim S M, Stach E A, Miller J T, Delgass W N and Ribeiro F H 2012 J. Am. Chem. Soc. 134 4700
[12]	Nakaso K, Shimada M, Okuyama K and Deppert K 2002 J. Aerosol Sci. 33 1061
[13]	Arcidiacono S, Bieri N R, Poulikakos D and Grigoropoulos C P 2004 Int. J. Multiphase Flow 30 979
[14]	Han M Y, Gao X H, Su J Z and Nie S 2001 Nat. Biotechnol. 19 631
[15]	Vilhelmsen L B, Walton K S and Sholl D S 2012 J. Am. Chem. Soc. 134 12807
[16]	Piotrowski M J, Piquini P and Da Silva JLF 2010 Phys. Rev. B 81 155446
[17]	Yang A P, Fa W and Dong J M 2010 J. Phys. Chem. A 114 4031
[18]	Yang H W, Lu W C, Zhao L Z, Qin W, Yang W H and Xue X Y 2013 J. Phys. Chem. A 117 2672
[19]	Hu C H, Chizallet C, Toulhoat H and Raybaud P 2009 Phys. Rev. B 79 195416
[20]	Zorriasatein S, Joshi K and Kanhere D G 2008 J. Chem. Phys. 128 184314
[21]	Chen M X and Yan X H 2008 J. Chem. Phys. 128 174305
[22]	Rodríguez-Kesser P L and Rodríguez-Domínguez A R 2015 Comput. Theor. Chem. 1066 55
[23]	Yadav B D and Kumar V 2010 Appl. Phys. Lett. 97 133701
[24]	Oganov A R and Glass C W 2006 J. Chem. Phys. 124 244704
[25]	Lyakhov A O, Oganov A R, Stokes H T and Zhu Q 2013 Comput. Phys. Commun. 184 1172
[26]	Oganov A R, Chen J, Gatti C, Ma Y, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych OO and Solozhenko V L 2009 Nature 457 863
[27]	Hu C H, Oganov A R, Zhu Q, Qian G R, Frapper G, Lyakhov A O and Zhou H Y 2013 Phys. Rev. Lett. 110 165504
[28]	Zhou X F, Dong X, Oganov A R, Zhu Q, Tian Y and Wang H T 2014 Phys. Rev. Lett. 112 085502
[29]	Bhattacharya S, Sonin B H, Jumonville C J, Ghiringhelli L M and Maron N 2015 Phys. Rev. B 91 241115
[30]	Blochl P E 1994 Phys. Rev B 50 17953
[31]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[32]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33]	Assadollahzadeh B and Schwerdtfeger P 2009 J. Chem. Phys. 131 064306
[34]	Li X, Kiran B, Cui L F and Wang L S 2005 Phys. Rev. Lett. 95 253401
[35]	Gao Y, Chen L, Dai X, Song R X, Wang B and Wang Z G 2015 RSC Adv. 5 32198
[36]	Fernández E M, Soler J M, Garzón I L and Balbás L C 2004 Phys. Rev. B 70 165403
[37]	Gao Y and Wang Z G 2016 Chin. Phys. B 25 083102
[38]	Tuboltsev V, Savin A, Pirojenko A and Räisänen J 2013 ACS Nano 7 6691
[39]	Li C Y, Wu C M, Karna S K, Wang C W, Hsu D, Wang C J and Li W H 2011 Phys. Rev. B 83 174446
[40]	Die D, Zheng B X, Zhao L Q, Zhu Q W and Zhao Z Q 6 Sci. Rep. 6 31978

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

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

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