Structure, stability and electronic properties of SrSin (n=1–12) clusters：Density-functional theory investigation

doi:10.1088/1674-1056/23/1/013601

Abstract Geometric structures, stabilities, and electronic properties of SrSi_n (n=1–12) clusters have been investigated using the density-functional theory within the generalized gradient approximation. The optimized geometries indicate that one Si atom capped on SrSi_n-1 structure and Sr atom capped Si_n structure for difference SrSi_n clusters in size are two dominant growth patterns. The calculated average binding energy, fragmentation energy, second-order energy difference, the highest occupied molecular orbital, and the lowest unoccupied molecular orbital (HOMO–LUMO) gaps show that the doping of Sr atom can enhance the chemical activity of the silicon framework. The relative stability of SrSi₉ is the strongest among the SrSi_n clusters. According to the mulliken population and natural population analysis, it is found that the charge in SrSi_n clusters transfer from Sr atom to the Si_n host. In addition, the vertical ionization potential, vertical electron affinity, and chemical hardness are also discussed and compared.

Keywords: SrSi_n clusters ground state structure stability electronic properties

Received: 17 April 2013
Revised: 27 June 2013
Accepted manuscript online:

PACS:	36.40.-c	(Atomic and molecular clusters)
	36.40.Qv	(Stability and fragmentation of clusters)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304167 and 51374132), the Postdoctoral Science Foundation of China (Grant No. 20110491317), the Natural Science Foundation of Henan Province, China (Grant Nos. 2011B140015 and 132300410290), and the Young Core Instructor Foundation of Henan Province, China (Grant No. 2012GGJS-152).

Corresponding Authors: Lu Cheng
E-mail: lucheng@nynu.edu.cn

Cite this article:

Zhang Shuai (张帅), Qin Yi (秦怡), Ma Mao-Fen (马毛粉), Lu Cheng (卢成), Li Gen-Quan (李根全) Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation 2014 Chin. Phys. B 23 013601

[1]	Raghavachari K and Rohlfing C M 1988 Chem. Phys. Lett. 143 428
[2]	Rohlfing C M and Raghavachari K 1990 Chem. Phys. Lett. 167 559
[3]	Chesnovsky O, Yang S H, Pettiette C L, Craycraft M J, Liu Y and Smlley R E 1987 Chem. Phys. Lett. 138 119
[4]	Nakajima A, Taguwa T, Nakao K, Gomei M, Kishi R, Iwata S and Kaya K 1995 J. Chem. Phys. 103 2050
[5]	Kishi R, Kawamata H, Negishi Y, Iwata S, Nakajima A and Kaya K 1997 J. Chem. Phys. 107 10029
[6]	Ho K M, Shvartsburg A A, Pan B, Lu Z Y, Wang C Z, Wacker J G, Fye J and Jarrold M F 1998 Nature 392 582
[7]	Hagelberg F, Leszczynski J and Murashov V 1998 J. Mol. Struct: Theochem. 454 209
[8]	Rata I, Shvartsburg A A, Horoi M, Frauenheim T, Michael K W and Jackson K A 2000 Phys. Rev. Lett. 85 546
[9]	Beck S M 1989 J. Chem. Phys. 90 6306
[10]	Nigam S, Majumder C and Kulshreshtha S K 2004 J. Chem. Phys. 121 7756
[11]	Guo L J, Zhao G F, Gu Y Z, Liu X and Zeng Z 2008 Phys. Rev. B 77 195417
[12]	Chuang F C, Hsieh Y Y, Hsu C C and Albao M A 2007 J. Chem. Phys. 127 144313
[13]	Becke A D 1988 Phys. Rev. A 38 3098
[14]	Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
[15]	Frisch M J, Clemente F R, Trucks G W and Trucks G W 2009 Gaussian 09 (Rev C.01) (Pittsburgh, PA: Gaussian Inc.)
[16]	Hay P J and Wadt W R 1985 J. Chem. Phys. 82 270
[17]	Die D, Kuang X Y, Zhu B and Guo J J 2011 Physica B 406 3160
[18]	Li Y F, Kuang X Y, Wang S J, Li Y and Zhao Y R 2011 Phys. Lett. A 375 1877
[19]	Bruna P J, Peyerimhoff S D and Buenker R J 1980 J. Chem. Phys. 72 5437
[20]	Raghavachari K 1986 J. Chem. Phys. 84 5672
[21]	Nimlos M R, Harding B L and Ellison G B 1987 J. Chem. Phys. 87 5116
[22]	Han J G, Zhao R N and Duan Y H 2007 J. Phys. Chem. A 111 2148
[23]	Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV, Constants of Diatomic Molecules (New York: van Nostrand/Reinhold) pp. 171–172
[24]	Pouchan C and Bégue D 2004 J. Chem. Phys. 121 4628
[25]	Yang J C, Xu W G and Xiao W S 2005 J. Mol. Struct: Theochem. 719 89
[26]	Qin W, Lu W C, Zhao L Z, Zang Q J, Wang C Z and Ho K M 2009 J. Phys.: Condens. Matter 21 455501
[27]	Kong X Y, Xu H G and Zheng W J 2012 J. Chem. Phys. 137 064307
[28]	Xu H G, Wu M M, Zhang Z G, Yuan J Y, Sun Q and Zheng W J 2012 J. Chem. Phys. 136 104308
[29]	Ma L, Zhao J J, Wang J G, Lu Q L, Zhu L Z and Wang G H 2005 Chem. Phys. Lett. 411 279
[30]	Hossain D, Pittman Jr C U and Gwaltney S R 2008 Chem. Phys. Lett. 451 93
[31]	Sun H R, Kuang X Y, Li Y F, Shao P and Zhao Y R 2012 Chin. Phys. B 21 083601
[32]	Raghavachari K and Rohlfing C M 1988 J. Chem. Phys. 89 2219
[33]	Chen D D, Kuang X Y, Zhao Y R, Shao P and Li Y F 2011 Chin. Phys. B 20 063601
[34]	Li Y F, Mao A J, Li Y and Kuang X Y 2012 J. Mol. Model. 18 3061
[35]	Liu B, Lu Z Y, Pan B, Wang C Z, Ho K M, Shvartsburg A A and Jarrold M F 1998 J. Chem. Phys. 109 9401
[36]	Lu Z Y, Wang C Z and Ho K M 2000 Phys. Rev. B 61 2329
[37]	Shvartsburg A A, Liu B, Lu Z Y, Wang C Z, Jarrold M F and Ho K M 1999 Phys. Rev. Lett. 83 2167
[38]	Bloomfield L A, Freeman R R and Brown W L 1985 Phys. Rev. Lett. 54 2246
[39]	Li J, Liu X Y, Zhu Z H and Sheng Y 2012 Chin. Phys. B 21 033101
[40]	Shao P, Kuang X Y, Ding L P, Zhong M M and Wang Z H 2012 Physica B 407 4379
[41]	Liu Z F, Lei X L, Liu L R, Liu H Y and Zhu H J 2011 Chin. Phys. B 20 023101
[42]	Wang H Q, Kuang X Y and Li H F 2010 Phys. Chem. Chem. Phys. 12 5156
[43]	Drowart J, DeMaria G and Inghram M G 1958 J. Chem. Phys. 29 1015
[44]	Ma L, Zhao J J, Wang J G, Lu Q L, Zhu L Z and Wang G H 2005 Chem. Phys. Lett. 411 279
[45]	Pearson R G 1997 Chemical Hardness: Applications from Molecules to Solids (Weinheim: Wiley-VCH) pp. 76–78
[46]	Ding L P, Kuang X Y, Shao P, Zhao Y R and Li Y F 2012 Chin. Phys. B 21 043601
[47]	Parr R G and Yang W 1989 Density Functional Theory of Atoms and Molecules (New York: Oxford University Press) pp. 125–128

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Structure, stability and electronic properties of SrSin (n=1–12) clusters：Density-functional theory investigation

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Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation