Density functional study of Agn-1Y (n=2–10) clusters

doi:10.1088/1674-1056/20/11/113101

Abstract Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-1Y (n=2-10) clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Ag_n and Ag_n-1Y (n=2-10) clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Ag_n clusters are greatly changed. In addition, the thermodynamic stabilities of the Ag_n clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-1Y clusters are still improved compared with that of the three-dimensional Ag_n clusters.

Keywords: clusters Ag_n-1Y stability electronic properties

Received: 25 June 2010
Revised: 25 May 2011
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	36.40.Mr	(Spectroscopy and geometrical structure 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 No. 10676022).

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Liu Xiao-Yong(刘小勇), Zhu Zheng-He(朱正和), and Sheng Yong(盛勇) Density functional study of Ag_n-1Y (n=2–10) clusters 2011 Chin. Phys. B 20 113101

[1]	Valden M, Lai X and Goodman D W 1998 Science 281 1647
[2]	Rossi G, Rapallo A, Mottet C, Fortunelli A, Baletto F and Ferrando R 2004 Phys. Rev. Lett. 93 105503
[3]	Qi K T, Mao H P, Wang H Y and Sheng Y 2010 Chin. Phys. B 19 033602
[4]	Zhao L X, Feng X J, Cao T T, Liang X and Luo Y H 2009 Chin. Phys. B 18 2709
[5]	Bai Y L, Chen X R, Cheng X H and Yang X D 2007 Chin. Phys. 16 0700
[6]	Hailstone R K and de Keyzer R 2001 J. Phys. Chem. B 105 7533
[7]	Gutta P and Hoffmann R 2003 J. Phys. Chem. A 107 8184
[8]	Zhao S, Liu Z P, Li Z H, Wang W N and Fan K N 2006 J. Phys. Chem. A 110 11537
[9]	Schoonheydt R A and Leeman H 1989 J. Phys. Chem. 93 2048
[10]	Baba T and Inazu K 2006 Chem. Lett. 35 142
[11]	Idrobo J C and övgüt S 2005 J. Phys. Chem. B 72 085445
[12]	Kim S H, Medeiros-Ribeiro G, Ohlberg D A A, Williams R S and Heath J R1999 J. Phys. Chem. B 103 10341
[13]	He J H, Ichinose I, Kunitake T, Nakao A, Shiraishi Y and Toshima N 2003 J. Am. Chem. Soc. 125 11034
[14]	Uson R, ForniCs J, Tomas M, Cotton F A and Falvello L R 1984 J. Am. Chem. Soc. 106 2482
[15]	Bauschlicher C W Jr., Langhoff S R and Partridge H 1989 J. Chem. Phys. 91 2412
[16]	Willey K F, Cheng P Y, Bishop M B and Ducan M A 1991 J. Am. Chem. Soc. 113 4711
[17]	Suzuki A and Tanaka K 1998 Jpn. J. Appl. Phys. 37 4872
[18]	Negishi Y, Nakajima Y and Kaya K 2001 J. Chem. Phys. 115 3657
[19]	Mitrić R, Hartmann M, Stanca B, Bonavcić-Kouteck'y V and Fantucci P 2001 J. Phys. Chem. A 105 8892
[20]	Bonavcić-Kouteck'y V, Burda J, Mitrić R and Ge M 2002 J. Chem. Phys. 117 3120
[21]	Rossi G, Rapallo A, Mottet C, Fortunelli A, Baletto F and Ferrando R 2004 Phys. Rev. Lett. 93 105503
[22]	Rapallo A, Rossi G, Ferrando R, Fortunelli A, Curley B C, Lloyd L D, Tarbuck G M and Johnston R L 2005 J. Chem. Phys. 122 194308
[23]	Rossi G, Ferrando R, Rapallo R, Curley B C, Lloyd L D and Johnston R L 2005 J. Chem. Phys. 122 194309
[24]	Yamamoto T, Takenaka S, Tanaka T and Baba T 2009 14th International Conference on X-Ray Absorption Fine Structure, July 26-31, 2009, Camerino, Italy, p. 12171
[25]	Harb M, Rabilloud F and Simon D 2009 J. Chem. Phys. 131 174302
[26]	Nigam S and Majumder C 2010 J. Phys.: Condens. Matter 22 435001
[27]	Xiao X Y 2010 Chin. Phys. B 19 113604
[28]	Frisch M J, Trucks G W and Schlegel H B 2003 Gaussian 03 (Revision A.7, Gaussian Inc., Pittsburgh, USA)
[29]	Idrobo J C and övgüt S 2005 Phys. Rev. B 72 085445
[30]	Li X B, Wang H Y, Tang Y J, Xu G L, Mao H P, Li C Y and Zhu Z H 2004 J. At. Mol. Phys. 21 388(in Chinese)
[31]	Kittle C 1996 Introduction to Solid State Physics (7th edn.) (New York: Wiley) p. 54
[32]	Beutel V, Krämer H G, Bhale G L, Kuhn M, Weyers K and Demtröder W 1993 J. Chem. Phys. 98 2699

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Density functional study of Agn-1Y (n=2–10) clusters

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Density functional study of Ag_n-1Y (n=2–10) clusters