Molecular dynamics simulation of the influence of Cu(010) substrate on the melting of supported Co-Cu bimetallic clusters

Zhang Ying-Jie; Xiao Xu-Yang; Li Yong-Qiang; Yan Yun-Hui

doi:10.7498/aps.61.093602

Abstract

Structural evolution and thermal stability of nanoclusters supported on the substrate play a key role in their applications. In this paper, we study the melting of the mixed Co281Cu280 bimetallic cluster with the icosahedral configuration by using molecular dynamics simulation with a general embedded atom method. The influence of the free or fixed Cu(010) substrate on the melting of the supported cluster is explored. It is found that the melting is strongly related to the substrate condition. There is a sharp increase in the temperature-energy curve for the cluster on the free substrate. The melting point (1320 K) is much lower than that (1630 K) of the cluster on the fixed substrate. The icosahedral configuration is converted into epitaxial cluster along the (010) of the substrate. Premelting occurs for the epitaxial cluster with the increase of temperature. The premelted atoms diffuse to the surface of the substrate and form surface layer until the cluster melt. The variation of the atomic spreading for the cluster on the free substrate is different from the case on the fixed substrate due to the atomic embedding into the substrate.

Keywords:

Authors and contacts

1.
College of Sciences, Northeastern University, Shenyang 110819, China;
2.
School of Electronics Engineering, Chongqing University of Arts and Sciences, Chongqing 402160, China;
3.
School of Mechanical Engineering and Automation, Northeastern University, Shenyang 110819, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 50775029), and the Chongqing Committee of Education of China (Grand No. KJ081208).

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Cited By

[1]	Ferrando R, Jellinek J, Johnston R L 2008 Chem. Rev. 108 845
[2]	Wang G H 2003 Cluster Physics (Shanghai: Shanghai Science & Technology Press) (in Chinese) [王广厚 2003 团簇物理学 (上海:上海科学技术出版社)]
[3]	Pauwels B, Van Tedeloo G, Bouwen W, Theil Kuhn L, Lievens P, Lei H, Hou M 2000 Phys. Rev. B 62 10383
[4]	Chen F Y, Johnston R 2008 Appl. Phys. Lett. 92 023112
[5]	Li G J, Liu T, Wang Q, Lü X, Wang K, He J C 2010 Phys. Lett. A 374 1769
[6]	Xiao X Y 2010 Chin. Phys. B 19 113604
[7]	Goniakowski J, Mottet C 2010 Phys. Rev. B 81 155443
[8]	Ferrando R, Rossi G, Levi A C, Kuntova Z, Nita F, Jelea A, Mottet C, Barcaro G, Fortunelli A, Goniakowski J 2009 J. Chem. Phys. 130 174702
[9]	Goniakowski J, Jelea A, Mottet C, Barcaro G, Fortunelli A, Kuntova Z, Nita F, Levi A C, Rossi G, Ferrando R 2009 J. Chem. Phys. 130 174703
[10]	Kuo C L, Clancy P 2005 J. Phys. Chem. B 109 13743
[11]	Ge R, Clapp P C, Rifkin J A 1999 Surf. Sci. 426 L413
[12]	Lee S C, Hwang N M, Yu B D, Kim D Y 2001 J. Cryst. Growth 223 311
[13]	Schebarchov D, Hendy S C, Polak W 2009 J. Phys.: Condens. Matter 21 144204
[14]	Jimenez-Saez J C, Perez-Martin A M C, Jimenez-Rodriguez J J 2009 Nucl. Instr. Meth. in Phys. Res. B 267 1447
[15]	Wang Y X, Pan Z Y, Ho Y K, Huang Z, Du A J, Wei Q, Xu Y 2002 Surf. Coat. Technol. 158-159 258
[16]	Li G J, Liu T, Wang Q, Li D G, Lü X, He J C 2008 Phys. Lett. A 372 6764
[17]	Li G J, Wang Q, Li D G, Lü X, He J C 2009 Mater. Chem. Phys. 114 746
[18]	Wang Q, Li G J, Li D G, Lü X, He J C 2009 Chin. Phys. B 18 1843
[19]	Li G J, Wang Q, Wang K, Liu T, Li D G, He J C 2009 Modelling Simul. Mater. Sci. Eng. 17 055005

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Vol. 61, Issue 9 - 2012-05-05

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