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Chin. Phys. B, 2010, Vol. 19(3): 033602    DOI: 10.1088/1674-1056/19/3/033602
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Geometric, stable and electronic properties of Aun-2Y2 (= 3-8) clusters

Qi Kai-Tian(齐凯天)a), Mao Hua-Ping(毛华平) b), Wang Hong-Yan(王红艳)c), and Sheng Yong(盛勇)a)†
a Material Science and Engineering College, Sichuan University, Chengdu 610065, China; b Department of Chemistry and Environment Engineering, Chongqing Three Gorges, Chongqing 404000, China; c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract  Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd--even oscillatory behaviours of Aun-1Y and Aun disappear. The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.
Keywords:  Aun-2Y2 clusters      density function theory      geometric property      electronic property  
Received:  06 July 2009      Revised:  09 September 2009      Accepted manuscript online: 
PACS:  61.46.Bc (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))  
  73.22.-f (Electronic structure of nanoscale materials and related systems)  
  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.~10276028), and the Education Committee of Chongqing, China (Grant No.~KJ051105).

Cite this article: 

Qi Kai-Tian(齐凯天), Mao Hua-Ping(毛华平), Wang Hong-Yan(王红艳), and Sheng Yong(盛勇) Geometric, stable and electronic properties of Aun-2Y2 (= 3-8) clusters 2010 Chin. Phys. B 19 033602

[1] Enustun B V and Turkevich J 1963 Am. Chem. Soc . 85 3317
[2] Weiz D A, Lin M A and Sandroff C J 1985 Surface Science 158 147
[3] Valden M, Lai X and Goodman D W 1998 Science 281 1647
[4] Link S and El-Sayed M A 1999 Phys. Chem. B 103 4212
[5] Persson N J 1993 Surface Science 28 153
[6] Heer W A 1993 Rev. Mod. Phys. 65 611
[7] Brack M 1993 Rev. Mod. Phys. 65 677
[8] Janssens E, Neukermans S and Lievens P 2004 Curr. Opin.Solid State Mater. Sci . 8 185
[9] Yuan D W, Wang Y and Zeng Z 2005 J. Chem. Phys. 122 114310
[10] Sun Q, Wang Q, Yu J Z, Li Z Q and Wang J T 1997 J. Phys. I 7 1233
[11] Torres M B, Ferná ndez E M and Balbá s L C 2005 Phys. Rev. B 71 155412
[12] Wang S Y, Yu J Z, Mizuseki H, Sun Q, Wang C Y and Kawazoe Y{2004 Phys. Rev. B 70165413
[13] Koszinowski K, Schr?der D and Schwarz H 2003 Chem. Phys. Chem . 4 1233
[14] H?kkinen H, Abbet S, Sanchez A, Heiz U and Landman U 2003 Angew. Chem. Int. Ed .42 1297
[15] Pyykk?P and Runeberg N 2002 Angew. Chem. Int. Ed . 41 2174
[16] Li X, Kiran B, Li J, Zhai H J and Wang L S 2002 Angew. Chem. Int. Ed . 41 4786
[17] Neukermans S, Janssens E, Tanaka H, Silverans R E and Lievens P 2003 Phys. Rev. Lett. 90 033401
[18] Bouwen W, Vanhoutte F, Despa F, Bouckaert S, Neuker-mans S, Kuhn L T,Weidele H, Lievens P and Silverans R E 1999 Chem. Phys.Lett. 314 227
[19] Heinebrodt M, Malinowski N, Tast F, Branz W, Billas I M L and Martin TP 1999 J. Chem. Phys. 110 9915
[20] Yuan D W, Wang Y and Zeng Z 2005 J. Chem. Phys. 122 114310
[21] Koyasu K, Mitsui M, Nakajima A and Kaya K 2002 Chem. Phys. Lett. 358 224
[22] Wang H Y, Li X B, Tang Y J, King R B and Schaefer H F 2007 Chin. Phys.16 1660
[23] Wang H Y, Li X B, Tang Y J, Chen X H, Wang C Y and Zhu Z H 2005 Acta Phys. Sin 54 3565 (in Chinese)
[24] Zhao L X, Feng X J, Cao T T, Liang X and Luo Y H 2009 Chin. Phys. B 18 2709
[25] Mao H P, Wang H Y and Sheng Y 2008 Chin. Phys. B 17 2110
[26] Frisch M J, Trucks G W and Schlegel H B 2003 Gaussian 03 (Revision A.7,Gaussian, Inc., Pittsburgh, PA)
[27] Becke A D 1993 J. Chem. Phys. 98 5648
[28] Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
[29] Hay P J and Wadt W R 1985 J. Chem. Phys. 82 299
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