Abstract
Classical molecular dynamics simulation (MD) with Sutton-Chen potential has been used to generate the minimum energy and to study the thermodynamic and dynamic properties of mixed transition metal cluster motifs of Ag n Ni(13−n) for n ≤ 13. Literature results of thirteen particle clusters of neat silver and nickel atoms were first reproduced before the successive replacement of the silver atom by nickel. Calculation was repeated for both silver-centred and nickel-centred clusters. It was found that the nickel-centred clusters were more stable than the silver-centred clusters. Heat capacities and hence the melting points of silver and nickel-centred clusters were determined by using the Histogram method. Species-centric order parameters developed by Hewage and Amar were used to understand the dynamic behaviour in the transition of silver-centred clusters to more stable nickel-centred clusters. This species-centric order parameter calculation further confirmed the stability of nickel-centred clusters over those of silver-centred species.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
C. Tchaplyguine, M. Lundwall, M. Gisselbrecht, G. Öhrwall, R. Feifel, S. Sorensen, N. Mårtensson, O. Björneholm, Phys. Rev. A 69, 031201 (2004)
F. Aguilera-Granja, A. Vega, J. Rogan, X. Andrade, G. García, Phys. Rev. B 74, 224405 (2006)
J.W. Hewage, F.G. Amar, J. Chem. Phys. 119, 9021 (2003)
J.W. Hewage, F.G. Amar, W.L. Rupika, Ruhuna J. Sci. 2, 30 (2007)
A.J. Cox, J.G. Lauderbac, L.A. Bloomfield, Phys. Rev. Lett. 71, 923 (1993)
F. Aguilera-Granja, J. Rodríguez-López, L.K. Michaelian, E.O. Berlanga-Ramírez, A. Vega, Phys. Rev. B 66, 224410 (2002)
F. Aguilera-Granja, J.M. Montejano-Carrizalez, R.A. Guirado-López, Phys. Rev. B 73, 115422 (2006)
E.M.S. Hernández, P.G. Alvarado-Leyva, J.M. Montejano-Carrizales, F. Aguilera-Granja, Rev. Mex. Física 50, 30 (2003)
C. Mottet, J. Goniakowski, F. Baletto, R. Ferrando, G. Treglia, Phase Transitions 77, 101 (2004)
J. Bansmann, S.H. Baker, C. Binns, J.A. Blackman, Surf. Sci. Rep. 56, 189 (2005)
G. Guzmán-Ramírez, J. Robles, A. Vega, F. Aguilera-Granja, J. Chem. Phys. 134, 054101 (2011)
H. Arslan, M.H. Güven, New. J. Phys. 7, 1 (2005)
F. Dong, S. Heinbuch, Y. Xie, J.J. Rocca, E.R. Bernstein, Phys. Chem. Chem. Phys. 12, 2569 (2010)
Y. Xie, F. Dong, S.J. Heinbuch, J.J. Rocca, E.R. Bernstein, Phys. Chem. Chem. Phys. 12, 947 (2010)
F. Dong, S. Heinbuch, Y. Xie, J.J. Rocca, E.R. Bernstein, J. Phys. Chem. A 113, 3029 (2009)
Y. Xie, F. Dong, S.J. Heinbuch, J.J. Rocca, E.R. Bernstein, J. Chem. Phys. 130, 114306 (2009)
W. Xue, Z.C. Wang, S.G. He, Y. Xie, E.R. Bernstein, J. Am. Chem. Soc. 130, 15879 (2008)
Z.C. Wang, W. Xue, Y.P. Ma, X.L. Ding, S.G. He, F. Dong, S. Heinbuch, J.J. Rocca, E.R. Bernstein, J. Phys. Chem. A 112, 5984 (2008)
Y. Xie, S.G. He, E.R. Bernstein, J. Chem. Phys. 128, 044306 (2008)
F. Studt, F.A. Pedersen, T. Bligaard, R.Z. Sørensen, C.H. Christensen, J.K. Nørskov, Science 320, 1320 (2008)
J.W. Hewage, F.G. Amar, M.-F. de Ferauday, G. Torchet, Eur. Phys. J. D 24, 249 (2003)
A.P. Sutton, J. Chen, Philos. Mag. Lett. 61, 139 (1990)
M.W. Finnis, J.E. Sinclair, Philos. Mag. A 50, 45 (1984)
A. White, Aeronautical and Maritime Research Laboratory, Report No. DSTO-TN-0302, 2000
C.W. Gear, Argonne National Laboratory, Report No. ANL-7126, 1996
C.W. Gear, Numerical Initial Value Problems in Ordinary Differential Equations (Prentice-Hall, Englewood Cliffs, New Jersey, 1971)
D. Frankel, B. Smit, Understanding Molecular Simulations, 2nd edn. (Academic Press, San Diego, 2001)
M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1989)
D.M. Gay, DMNFB Routine for Unconstrained Optimization (NETLIB, 1980)
P. Labastie, R.L. Whetten, Phys. Rev. Lett. 65, 1567 (1990)
F. Calvo, P. Labastie, Chem. Phys. Lett. 247, 395 (1995)
J.W. Hewage, Ph.D. thesis, University of Maine, USA, 2002
R.M. Lynden-Bell, J.S. van Duijneveldt, D. Frenkel, Mol. Phys. 80, 801 (1993)
J.S. van Duijneveldt, D. Frenkel, J. Chem. Phys. 96, 4655 (1992)
P.J. Steinhardt, R.D. Nelson, M. Ronchetti, Phys. Rev. B 28, 784 (1983)
R.M. Lynden-Bell, D.J. Wales, Chem. Phys. 101, 1460 (1994)
F. Calvo, E. Cottancin, M. Broyer, Phys. Rev. B 77, 121406 (2008)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Hewage, J.W., Rupika, W.L. & Amar, F.G. Structure, dynamic and energetic of mixed transition metal clusters. Eur. Phys. J. D 66, 282 (2012). https://doi.org/10.1140/epjd/e2012-20691-6
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjd/e2012-20691-6