Abstract
Molecular dynamics simulation (MD) with Sutton-Chen potential for palladium-palladium, nickel-nickel and palladium-nickel interactions has been used to generate the minimum energy structures and to study the thermodynamic and dynamic properties of mixed transition metal cluster motifs of Ni n Pd(13−n) for n ≤ 13. Thirteen particle icosahedral clusters of neat palladium and nickel atoms were first reproduced accordingly with the results in literature. Then in the palladium icosahedra, each palladium atom has been successively replaced by nickel atom. Calculation is repeated for both palladium-centered and nickel-centered clusters. It is found that the nickel-centered clusters are more stable than the palladium-centered clusters and cohesive energy increases along the palladium end to nickel end. Phase transition of each cluster from one end-species to the other end-species is studied by means of caloric curve, root mean square bond fluctuation and heat capacity. Trend in variation of melting temperature is opposite to the energy trend. Palladium-centered cluster shows a premelting at low temperature due to the solid-solid structural transition. Species-centric order parameters developed by Hewage and Amar is used to understand the dynamic behavior in the solid-solid transition of palladium-centered cluster to more stable nickel-centered cluster (premelting). This species-centric order parameter calculation further confirmed the stability of nickel-centered species over those of palladium-centered species and solid-solid structural transition at low temperature.
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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, W.L. Rupika, F.G. Amar, Eur. Phys. J. D 66, 282 (2012)
C.L. Cleveland, U. Landman, J. Chem. Phys. 94, 7376 (1991)
S.M. Lang, T.M. Bernhardt, ChemPhysChem 11, 1570 (2010)
J. Tuaillon, V. Dupuis, P. Mélinon, B. Prével, M. Treilleux, A. Perez, M. Pellarin, J.L. Vialle, M. Broyer, Philos. Mag. A 76, 493 (1997)
V. Pokhmurskii, V. Kopylets, S. Korniy, Condens. Matter Phys. 9, 773 (2006)
H.M. Duan, X.G. Gong, Q.Q. Zheng, H.Q. Lin, J. Appl. Phys. 89, 7308 (2001)
R. Fourniera, J. Chem. Phys. 115, 2165 (2001)
B. Chen, M.A. Gomez, M. Sehl, J.D. Doll, D.L. Freeman, J. Chem. Phys. 105, 9686 (1996)
K. Lee, Phys. Rev. B 58, 2391 (1998)
T.H. Upton, W.A. Goddard III, J. Vac. Sci. Technol. 16, 531 (1979)
M.B. Knickelbein, J. Chem. Phys. 116, 9703 (2002)
T.C. Stamatatos, A. Escuer, K.A. Abboud, C.P. Raptopoulou, S.P. Perlepes, G. Christou, Inorg. Chem. 47, 11825 (2008)
A. Escuer, J. Esteban, O. Roubeau, Inorg. Chem. 50, 8893 (2011)
R. Fournier, D.R. Salahub, Int. J. Quantum Chem. 29, 1077 (1986)
A.J. Cox, J.G. Lauderbac, L.A. Bloomfield, Phys. Rev. Lett. 71, 923 (1993)
J.G. Louderback, A.J. Cox, L.J. Lising, D.C. Douglass, L.A. Bloomfield, Z. Phys. D 26, 301 (1993)
E. Carvajal, O. Hahn-Herrera, E. Orgaz, Rev. Mex. Fis. 55, 418 (2009)
H. Burghgraef, A.P. Jansen, R.A. van Santen, Surf. Sci. 324, 345 (1995)
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, 240 (2005)
F. Baletto, C. Mottet, R. Ferrando, Phys. Rev. Lett. 90, 135504 (2003)
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)
E. Cottancin, M. Gaudry, M. Pellarin, J. Lermé, L. Arnaud, J.R. Huntzinger, J.L. Vialle, M. Treilleux, P. Mélinon, J.-L. Rousset, M. Broyer, Eur. Phys. J. D 24, 111 (2003)
M.T. Reetz, R. Breinbauer, K. Wannlnger, Tetrahedron Lett. 37, 4499 (1996)
L.D. Pachón, M.B. Thathagar, F. Hartl, G. Rothenberg, Phys. Chem. Chem. Phys. 8, 151 (2006)
H.Y. Kim, S.H. Lee, H.G. Kim, J. Ryu, H.M. Lee, Mater. Trans. 48, 455 (2007)
F.R. Negreiros, Z. Kuntová, G. Barcaro, G. Rossi, R. Ferrando, A. Fortunelli, J. Chem. Phys. 132, 234703 (2010)
M. Harb, F. Rabilloud, D. Simon, J. Chem. Phys. 131, 174302 (2009)
M. Harb, F. Rabilloud, D. Simon, Phys. Chem. Chem. Phys. 12, 4246 (2010)
G. Rossi, R. Ferrando, A. Rapallo, A. Fortunelli, B.C. Curley, J. Chem. Phys. 122, 194309 (2005)
H.Y. Kim, H.G. Kim, J.H. Ryu, H.M. Lee, Phys. Rev. B 75, 212105 (2007)
A.P. Sutton, J. Chen, Philos. Mag. Lett. 61, 139 (1990)
M.W. Finnis, J.E. Sinclair, Philos. Mag. A 50, 45 (1984)
S.K. Nayak, S.N. Khanna, P. Jena, J. Phys.: Condens. Matter 10, 10853 (1998)
B.D. Todd, R.M. Lynden-Bell, Surf. Sci. 281, 191 (1993)
J.P.K. Doye, D.J. Wales, New. J. Chem. 22, 733 (1998)
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)
W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, Numerical Recipes (Cambridge University Press, New York, 1986)
F.H. Stillinger, T.A. Weber, Phys. Rev. A 25, 978 (1982)
D.M. Gay, DMNFB Routine for Unconstrained Optimization (NETLIB, 1980)
J. Jellinek, T.L. Beck, R.S. Berry, J. Chem. Phys. 84, 2783 (1986)
F.G. Amar R.S. Berry, J. Chem. Phys. 85, 5943 (1986)
C.L. Briant, J.J. Burton, J. Chem. Phys. 63, 2045 (1975)
M. Bixon, J. Jortner, J. Chem. Phys. 91, 1631 (1989)
F.G. Amar, in Proceedings of the Erinco Fermi International Summer School, edited by G. Scoles (North-Holland, Amsterdam, 1990), Vol. 107, p. 99
J.B. Kaelberer, R.D. Etters, J. Chem. Phys. 66, 3233 (1977)
H. Arslan, M.H. Güven, New J. Phys. 7, 60 (2005)
M. Buchner, B.M. Ladanyi, R.M. Stratt, J. Chem. Phys. 97, 8522 (1992)
C.H. Bennett, J. Comput. Phys. 22, 245 (1976)
A.M. Ferrenberg, R.H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989)
P. Labastie, R.L. Whetten, Phys. Rev. Lett. 65, 1567 (1990)
F.G. Amar, M.S.S. Weerasinghe, in Proceedings of the 24th Jerusalem Quantum Chemistry Symposium, edited by J. Jortner, R. Levine, B. Pullman (Kluwer Academic, Dordrecht, 1991), p. 165
S. Weerasinghe, F.G. Amar, J. Chem. Phys. 98, 4967 (1993)
M. Watanabe, W.P. Remhardt, Phys. Rev. Lett. 65, 3301 (1990)
F. Calvo, P. Labastie, Chem. Phys. Lett. 247, 395 (1995)
S. Nosé, Mol. Phys. 52, 255 (1984)
S. Nosé, J. Chem. Phys. 81, 511 (1984)
J.W. Hewage, Ph.D. thesis, University of Maine, 2002
P.J. Steinhardt, D.R. Nelson, M. Ronchetti, Phys. Rev. B 28, 784 (1983)
J.S. van Duijneveldt, D. Frankel, J. Chem. Phys. 96, 4655 (1992)
R.M. Lynden-Bell, J.S. van Duijneveldt, D. Frankel, Mol. Phys. 80, 801 (1993)
R.M. Lynden-Bell, D.J. Wales, J. Chem. Phys. 101, 1460 (1994)
R. Ferrando, J. Jellinek, R.L. Johnston, Chem. Rev. 108, 845 (2008)
J.L. Rousset, J.C. Bertolini, P. Miegge, Phys. Rev. B 53, 4947 (1996)
L.V. Pourovskii, A.V. Ruban, I.A. Abrikosov, Y.Kh. Vekilov, B. Johansson, Phys. Rev. B 64, 035421 (2001)
M. Gaudry, E. Cottancin, M. Pellarin, J. Lermé, L. Arnaud, J.R. Huntzinger, J.-L. Vialle, M. Broyer, J.L. Rousset, M. Treilleux, P. Mélinon, Phys. Rev. B 67, 155409 (2003)
G. Rossi, A. Rapallo, C. Mottet, A. Fortunelli, F. Baletto, R. Ferrando, Phys. Rev. Lett. 93, 105503 (2004)
A. Rapallo, G. Rossi, R. Ferrando, A. Fortunelli, B.C. Curley, L.D. Lloyd, G.M. Tarbuck, R.L. Johnston, J. Chem. Phys. 122, 194308 (2005)
S.P. Huang, P.B. Balbuena, J. Phys. Chem. B 106, 7225 (2002)
J.L. Rodríguez-López, J.M. Montejano-Carrizales, U. Pal, J.F. Sánchez-Ramírez, H.E. Troiani, D. García, M. Miki-Yoshida, M. José-Yacamán, Phys. Rev. Lett. 92, 196102 (2004)
C. Mottet, G. Rossi, F. Baletto, R. Ferrando, Phys. Rev. Lett. 95, 035501 (2005)
S.K.R.S. Sankaranarayanan, V.R. Bhethanabotla, B. Joseph, Phys. Rev. B 71, 195415 (2005)
S. Zamith, P. Labastie, F. Chirot, J.-M. L’Hermite, J. Chem. Phys. 134, 129902 (2011)
S. Nieves-Torres, E. Mob, G.E. Lopez, Mater. Chem. Phys. 129, 580 (2011)
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Hewage, J.W. Structure, energetic and phase transition of small nickel-palladium heterogeneous clusters. Eur. Phys. J. D 68, 143 (2014). https://doi.org/10.1140/epjd/e2014-40795-1
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DOI: https://doi.org/10.1140/epjd/e2014-40795-1