High stability of the goldalloy fullerenes:A density functional theory investigation of M12@Au20 (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

doi:10.1088/1674-1056/21/5/056102

中国物理B ›› 2012, Vol. 21 ›› Issue (5): 56102-056102.doi: 10.1088/1674-1056/21/5/056102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

张孟,冯晓娟,赵丽霞,张红雨,罗有华

Department of Physics, East China University of Science and Technology, Shanghai 200237, China

收稿日期:2012-01-14 修回日期:2012-04-27 出版日期:2012-04-01 发布日期:2012-04-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11104075) and the Fundamental Research Funds for the Central Universities of China (Grant No. WM0911005).

High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

Zhang Meng(张孟), Feng Xiao-Juan(冯晓娟)^†, Zhao Li-Xia(赵丽霞), Zhang Hong-Yu(张红雨), and Luo You-Hua(罗有华)^‡

Department of Physics, East China University of Science and Technology, Shanghai 200237, China

Received:2012-01-14 Revised:2012-04-27 Online:2012-04-01 Published:2012-04-01
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11104075) and the Fundamental Research Funds for the Central Universities of China (Grant No. WM0911005).

摘要/Abstract

摘要： Discovering highly stable metal fullerenes such as the celebrated C₆₀ is interesting in cluster science as they have potential applications as building blocks in new nanostructures. We here investigated the structural and electronic properties of the fullerenes M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au), using a first-principles investigation with the density functional theory. It is found that these compound clusters possess a similar cage structure to the icosahedral Au₃₂ fullerene. La₁₂@Au₂₀ is found to be particularly stable among these clusters. The binding energy of La₁₂@Au₂₀ is 3.43 eV per atom, 1.05 eV larger than that in Au₃₂. The highest occupied molecular orbital--lowest unoccupied molecular orbital (HOMO--LUMO) gap of La₁₂@Au₂₀ is only 0.31 eV, suggesting that it should be relatively chemically reactive.

关键词: nanostructures, gold fullerenes, density functional theory

Abstract: Discovering highly stable metal fullerenes such as the celebrated C₆₀ is interesting in cluster science as they have potential applications as building blocks in new nanostructures. We here investigated the structural and electronic properties of the fullerenes M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au), using a first-principles investigation with the density functional theory. It is found that these compound clusters possess a similar cage structure to the icosahedral Au₃₂ fullerene. La₁₂@Au₂₀ is found to be particularly stable among these clusters. The binding energy of La₁₂@Au₂₀ is 3.43 eV per atom, 1.05 eV larger than that in Au₃₂. The highest occupied molecular orbital--lowest unoccupied molecular orbital (HOMO--LUMO) gap of La₁₂@Au₂₀ is only 0.31 eV, suggesting that it should be relatively chemically reactive.

Key words: nanostructures, gold fullerenes, density functional theory

中图分类号: (Structure of fullerenes and related hollow and planar molecular structures)

61.48.-c

61.46.Bc (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate)) 71.15.Nc (Total energy and cohesive energy calculations)

张孟,冯晓娟,赵丽霞,张红雨,罗有华. High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters[J]. 中国物理B, 2012, 21(5): 56102-056102.

Zhang Meng(张孟), Feng Xiao-Juan(冯晓娟), Zhao Li-Xia(赵丽霞), Zhang Hong-Yu(张红雨), and Luo You-Hua(罗有华) . High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters[J]. Chin. Phys. B, 2012, 21(5): 56102-056102.

参考文献 53

[1]	Kroto H W, Heath J R, O'Brien S C, Curl R F and Smalley R E 1985 Nature 318 162
[2]	Häkkinen H, Barnet R N, Scherbakov A G and Landman U 2000 J. Phys. Chem. B 104 9063
[3]	Wang J, Wan G and Zhao J 2002 Phys. Rev. B 66 035418
[4]	Häkkinen H, Yoon B, Landman U, Li X, Zhai H J and Wang L S 2003 J. Phys. Chem. A 107 6168
[5]	Li J, Li X, Zhai H J and Wang L S 2003 Science 299 864
[6]	Pyykkö P 2004 Angew. Chem. Int. Ed. 43 4412
[7]	Fa W, Luo C F and Dong J M 2005 Phys. Rev. B 72 205428
[8]	Luo C F, Fa W and Dong J M 2006 J. Chem. Phys. 125 084707
[9]	Remacle F and Kryachko E S 2005 J. Chem. Phys. 122 044304
[10]	Olson R M, Varganov S, Gordon M S, Metiu H, Chretien S, Piecuch P, Kowalski K, Kucharski S A and Musial M 2005 J. Am. Chem. Soc. 127 1049
[11]	Walker A V 2005 J. Chem. Phys. 122 94310
[12]	Han Y K 2006 J. Chem. Phys. 124 024316
[13]	Wei F and Dong J M 2006 J. Chem. Phys. 124 114310
[14]	Bulusu S, Li X, Wang L S and Zeng X C 2006 Proc. Natl. Acad. Sci. USA 103 8326
[15]	Gruene P, Rayner D M, Redlich B, van der Meer A F G, Lyon J T, Meijer G and Fielicke A 2008 Science 321 674
[16]	Pyykkö P 2008 Chem. Soc. Rev 37 1967
[17]	Wang J, Ning H, Ma Q M, Liu Y and Li Y C 2008 J. Chem. Phys. 129 134705
[18]	Häkkinen H 2008 Chem. Soc. Rev. 37 1847
[19]	Huang W and Wang L S 2009 Phys. Rev. Lett. 102 153401
[20]	Johansson M P, Sundholm D and Vaara J 2004 Angew. Chem. Int. Ed. 43 2678
[21]	Gu X, Ji M, Wei S H and Gong X G 2004 Phys. Rev. B 70 205401
[22]	Ji M, Gu X, Li X, Gong X G, Li J and Wang L S 2005 Angew. Chem. Int. Ed. 44 7119
[23]	Karttunen A J, Linnolahti M, Pakkanen T A and Pyykkö P 2008 Chem. Commun. 465
[24]	Wang J L, Jellinek J, Zhao J, Chen Z F, King R B and Schleyer P V 2005 J. Phys. Chem. A 109 9265
[25]	Wang D L, Sun X P, Shen H T, Hou D Y and Zhai Y C 2008 Chem. Phys. Lett. 457 366
[26]	Jalbout A F, Contreras-Torres F F, P閞ez L A and Garz髇 I L 2008 J. Phys. Chem. A 112 353
[27]	Tielens F and Andr閟 J 2007 J. Phys. Chem. C 111 10342
[28]	Zheng X, Shi X, Dai Z and Zeng Z 2006 Phys. Rev. B 74 085418
[29]	Johansson M P, Vaara J and Sundholm D 2008 J. Phys. Chem. C 112 19311
[30]	Wang Y and Gong X G 2006 J. Chem. Phys. 125 124703
[31]	Jayasekharan T and Ghanty T K 2010 J. Phys. Chem. C 114 8787
[32]	Sun Q, Gong X G, Zheng Q Q, Sun D Y and Wang G H 1996 Phys. Rev. B 54 10896
[33]	Zhang M, Feng X J, Zhao L X, He L M and Luo Y H 2010 Chin. Phys. B 19 043103
[34]	Gao Y, Bulusu S and Zeng X C 2005 J. Am. Chem. Soc. 127 15680
[35]	Li X, Kiran B, Cui L F and Wang L S 2005 Phys. Rev. Lett. 95 253401
[36]	Zhang M, He L M, Zhao L X, Feng X J and Luo Y H 2009 J. Phys. Chem. C 113 6491
[37]	Chen D D, Kuang X Y, Zhao Y R, Shao P and Li Y F 2011 Chin. Phys. B 20 063601
[38]	Sun L S, Zhang A C, Xiang J, Guo P H, Liu Z C and Su S 2011 Acta Phys. Sin. 60 073103 (in Chinese)
[39]	Yu Y J, Yang C L, An Y P and Wang H Y 2011 Acta Phys. Sin. 60 023102 (in Chinese)
[40]	Zhang M, He L M, Zhao L X, Feng X J, Cao W and Luo Y H 2009 J. Mol. Struct.:Theochem 911 65
[41]	Zhang M, Chen S, Deng Q M, He L M, Zhao L N and Luo Y H 2010 Eur. Phys. J. D 58 117
[42]	Wang S Y, Yu J Z, Mizuseki H, Sun Q, Wang C Y and Kawazoe Y 2004 Phys. Rev. B 70 165413
[43]	Long J, Qiu Y X, Chen X Y and Wang S G 2008 J. Phys. Chem. C 112 12646
[44]	Pyykkö P and Runeberg N 2002 Angew. Chem. Int. Ed. 41 2174
[45]	Li X, Kiran B, Li J, Zhai H J and Wang L S 2002 Angew. Chem. Int. Ed. 41 4786
[46]	Kumar V 2009 Phys. Rev. B 79 085423
[47]	Wang Q, Sun Q and Jena P 2009 J. Chem. Phys. 131 204501
[48]	Ordej髇 P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441
[49]	S醤chez-Portal D, Ordej髇 P, Artacho E and Soler J M 1997 Int. J. Quantum. Chem. 65 453
[50]	Delley B 1990 J. Chem. Phys. 92 508
[51]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[52]	Delley B 2002 Phys. Rev. B 66 155125
[53]	Pulay P 1980 Chem. Phys. Lett. 73 393

High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 53

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[2]	Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Ferroelectricity induced by the absorption of water molecules on double helix SnIP[J]. 中国物理B, 2023, 32(3): 37701-037701.
[3]	Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). A theoretical study of fragmentation dynamics of water dimer by proton impact[J]. 中国物理B, 2023, 32(3): 33401-033401.
[4]	Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation[J]. 中国物理B, 2023, 32(3): 37102-037102.
[5]	Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes[J]. 中国物理B, 2023, 32(2): 28201-028201.
[6]	Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse[J]. 中国物理B, 2023, 32(1): 13201-013201.
[7]	Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). First-principles study of a new BP₂ two-dimensional material[J]. 中国物理B, 2022, 31(8): 86107-086107.
[8]	Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Adaptive semi-empirical model for non-contact atomic force microscopy[J]. 中国物理B, 2022, 31(8): 88202-088202.
[9]	Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Collision site effect on the radiation dynamics of cytosine induced by proton[J]. 中国物理B, 2022, 31(6): 63401-063401.
[10]	Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material[J]. 中国物理B, 2022, 31(5): 57804-057804.
[11]	Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide[J]. 中国物理B, 2022, 31(5): 53301-053301.
[12]	Ghfoor Muhammad, Imran Murtaza, Rehan Abid, and Naeem Ahmad. Effect of different catalysts and growth temperature on the photoluminescence properties of zinc silicate nanostructures grown via vapor-liquid-solid method[J]. 中国物理B, 2022, 31(5): 57801-057801.
[13]	Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field[J]. 中国物理B, 2022, 31(4): 47102-047102.
[14]	Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study[J]. 中国物理B, 2022, 31(4): 46401-046401.
[15]	Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶). Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism[J]. 中国物理B, 2022, 31(3): 38201-038201.