Energy and Structure of Copper Clusters(n=2-70,147,500) Studied by the Monte Carlo Method

Abstract:

The Monte Carlo(MC) and Embedded-Atoms Method(EAM) potential are employed to investigate the structures and binding energies of copper clusters. Three results are obtained: first, the copper clusters are formed by gradually increasing atoms to icosahedral surface when the temperature is 300K and the number of atoms is from 2 to 70; second, the higher the symmetries are, the more stable the structures of copper clusters are; third, copper clusters tend to be stereo construction but not planer construction when the number of atoms is less. The structure of Cu147 is three-fly-icosahedron when the system of 147 atoms reached equilibrium at 300K. And at 700K, all 500 atoms form clusters in gas phase.

• Periodical: Solid State Phenomena (Volumes 121-123)
• Pages: 607-610
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.121-123.607
• Online since: March 2007
• Authors: Mei Ling Zhang, Gong Ping Li
• Keywords: Copper Cluster, Embedded Atoms Method, Energy, Monte-Carlo Method (MC-Method), Structure

References

[1] Sarah Darby, Thmas V. Mortimer-Jones, Rog L. Johnston, et al. Theoretical study of Cu-Au nanoalloy clusters using a genetic algorithm[J]. J. Chem. Phys., 2002, 116: 1536.

DOI: 10.1063/1.1429658

[2] Süleyman Özcelik and Ziya B. Güvenc, Structures and melting of Cun(n=13, 14, 19, 55, 56) clusters, Surf. Sci., 2003, 532-535: 312.

DOI: 10.1016/s0039-6028(03)00432-1

[3] E.K. Parks,L. Zhu,J. Ho, et al. The structure of small nickel clusters. I. Ni3-Ni15, J. Chem. Phys. 1994, 100: 7206.

[4] M.S. Stave A.E. DePristo, The structure of NiN and PdN clusters: 4 <= align="bottom"> N <=" align="bottom, >23, J. Chem. Phys., 1992, 97: 3386.

[5] S. Krüger,S. Vent,F. NÖrtemann,M. Staufer, et al. The average bond length in Pd clusters Pdn, nƒ4 - 309: A density-functional case study on the scaling of cluster properties, J. Chem. Phys., 2001, 115(5): (2082).

DOI: 10.1063/1.1383985

[6] C. Rey L.J. Garcia-Rodeja, et al. Molecular-dynamics study of the binding energy and melting of transition-metal clusters, Phys. Rev. B, 1993, 48: 8253.

DOI: 10.1103/physrevb.48.8253

[7] J. Garcia-Rodeja,C. Rey, L.J. Garcia-Rodeja, et al. Molecular-dynamics study of the structures, binding energies, and melting of clusters of fcc transition and noble metals using the Voter and Chen version of the embedded-atom model, Phys. Rev. B, 1994, 49: 8495.

DOI: 10.1103/physrevb.49.8495

[8] Mukul Kabir and Abhijit Mookerjee, Structure and stability of copper clusters: A tight-binding molecular dynamics study[J]. Phys. Rev., 2004, A69: 043203.

DOI: 10.1103/physreva.69.043203

[9] Guo X Y, Formation and Growth Mechanism of Pdn Clusters Studied by the Monte Carlo Method, [J], in chinese, J. phys. chem, 2003, 19(2): 174.

[10] Liu L, Yang W D, Zi J, et al. Structure and Cohesive Energy of Cu Clusters(Ⅰ)[J], in chinese, J. chem. phys, 1993, 34: 314.

[11] Murray S. Daw. , M.I. Baskes, Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals Phys. Rev. Lett., 1983, 50: 128.

DOI: 10.1103/physrevlett.50.1285

[12] Murray S. Daw. , M.I. Baskes, Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals, Phys. Rev., 1984, B29: 6443.

DOI: 10.1103/physrevb.29.6443

[13] N.T. Wilson, Ph.D. thesis, University of Birmingham, (2000).