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

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.

Keywords: nanostructures gold fullerenes density functional theory

Received: 14 January 2012
Revised: 27 April 2012
Accepted manuscript online:

PACS:	61.48.-c	(Structure of fullerenes and related hollow and planar molecular structures)
	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)

Fund: 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).

Cite this article:

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 2012 Chin. Phys. B 21 056102

[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

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	A theoretical study of fragmentation dynamics of water dimer by proton impact Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[3]	Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[4]	Ferroelectricity induced by the absorption of water molecules on double helix SnIP Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[5]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6]	High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse 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). Chin. Phys. B, 2023, 32(1): 013201.
[7]	First-principles study of a new BP₂ two-dimensional material 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). Chin. Phys. B, 2022, 31(8): 086107.
[8]	Adaptive semi-empirical model for non-contact atomic force microscopy Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[9]	Collision site effect on the radiation dynamics of cytosine induced by proton Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[10]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material 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). Chin. Phys. B, 2022, 31(5): 057804.
[11]	Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[12]	Effect of different catalysts and growth temperature on the photoluminescence properties of zinc silicate nanostructures grown via vapor-liquid-solid method Ghfoor Muhammad, Imran Murtaza, Rehan Abid, and Naeem Ahmad. Chin. Phys. B, 2022, 31(5): 057801.
[13]	Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[14]	Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[15]	Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism 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). Chin. Phys. B, 2022, 31(3): 038201.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

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

Cite this article:

Online attention

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