Abstract.
A detailed study is made of the structures and relative stabilities of nickel and aluminium clusters and nickel-aluminium "nanoalloy" clusters, with up to 55 atoms, modelled by the many-body Gupta potential. Random search and genetic algorithms are used to find the lowest energy isomers (both geometrical and permutational). For the pure Al and Ni clusters, the lowest energy structures are identical for most nuclearities but different structures are found for clusters with 15-18 atoms -- the Al clusters having non-icosahedral structures. For these nuclearities, we investigate the effect of doping Al atoms into pure Ni clusters and vice versa, finding that the replacement of a single atom by a dopant atom is often sufficient to change the cluster geometry. The lowest energy isomers of nanoalloy clusters with the approximate composition "Ni3Al" generally have structures based on icosahedral packing, though truncated octahedral (fcc packing) motifs are also observed. In agreement with previous studies, the atom ordering in the mixed Ni-Al clusters is found to depend on the maximization of the number of Ni-Al interactions, the minimization of the cluster surface energy, and atom size effects.
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References
R.L. Johnston, Atomic and Molecular Clusters (Taylor and Francis, London, 2002)
J. Jortner, Z. Phys. D 24, 247 (1992)
R.L. Johnston, Phil. Trans. Roy. Soc. Lond. A 356, 211 (1998)
W.B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley, New York, 1972)
S. Giorgio, H. Graoui, C. Chapan, C.R. Henry, in Metal Clusters in Chemistry, edited by P. Braunstein, L.A. Oro, P.R. Raithby (Wiley-VCH, Weinheim, 1999), Vol. 2, p. 1194
B. Pauwels, G. van Tendeloo, E. Zhurkin, M. Hou, G. Verschoren, L. Theil Kuhn, W. Bouwen, P. Lievens, Phys. Rev. B 63, 165406 (2001)
J. Jellinek, E.B. Krissinel, in Theory of Atomic and Molecular Clusters, edited by J. Jellinek (Springer, Berlin, 1999), p. 277
A.V. Ruban, H.L. Skriver, J.K. Nørskov, Phys. Rev. B 59, 15990 (1999)
A.M. Molenbroek, S. Haukka, B.S. Clausen, J. Phys. Chem. B 102, 10680 (1998)
G. Schmid, in Metal Clusters in Chemistry, edited by P. Braunstein, L.A. Oro, P.R. Raithby (Wiley-VCH, Weinheim, 1999), Vol. 3, p. 1325
M.P. Andrews, S.C. O'Brien, J. Phys. Chem. 96, 8233 (1992)
Atomistic Simulation of materials: Beyond Pair Potentials, edited by V. Vitek, D.J. Srolovitz (Plenum, New York, 1989)
A. Christensen, P. Stolze, J.K. Nørskov, J. Phys. Cond. Matt. 7, 1047 (1995)
M.J. López, P.A. Marcos, J.A. Alonso, J. Chem. Phys. 104, 1056 (1996)
J. Jellinek, E.B. Krissinel, Chem. Phys. Lett. 258, 283 (1996)
E.B. Krissinel, J. Jellinek, Chem. Phys. Lett. 272, 301 (1997)
E.B. Krissinel, J. Jellinek, Int. J. Quant. Chem. 62, 185 (1997)
E.F. Rexer, J. Jellinek, E.B. Krissinel, E.K. Parks, S.J. Riley, J. Chem. Phys. 117, 82 (2002)
C. Rey, J. García-Rodeja, L.J. Gallego, Phys. Rev. B 54, 2942 (1996)
L. Zhu, A.E. DePristo, J. Chem. Phys. 102, 5342 (1995)
L. Zhu, K.S. Liang, B. Zhang, J.S. Bradley, A.E. DePristo, J. Catal. 167, 412 (1997)
J.M. Montejano-Carrizalez, M.P. Iñiguez, J.A. Alonso, Phys. Rev. B 49, 16 649 (1994)
A. Fortunelli, A.M. Velasco, J. Mol. Struc. (Theochem) 487, 251 (1999)
M. Calleja, C. Rey, M.M.G. Alemany, L.J. Gallego, P. Ordej\'on, D. Sánchez-Portal, E. Artacho, J.M. Soler, Phys. Rev. B 60, 2020 (1999)
S. Bromley, G. Sankar, C.R.A. Catlow, T. Maschmeyer, B.F.G. Johnson, J.M. Thomas, Chem. Phys. Lett. 340, 524 (2001)
F. Massicot, R. Schneider, Y. Fort, S. Illy-Cherrey, O. Tillement, Tetrahedron 56, 4765 (2000)
F. Cleri, V. Rosato, Phys. Rev. B 48, 22 (1993)
N.T. Wilson, R.L. Johnston, J. Mater. Chem. 12, 2913 (2002)
B. Hartke, Chem. Phys. Lett. 258 144 (1996)
J. Holland, Adaptation in Natural and Artificial Systems (University of Michigan Press, Ann Arbor, MI, 1975)
D.E. Goldberg, Genetic Algorithms in Search, Optimization and Machine Learning (Addison-Wesley, Reading, MA, 1989)
H.M. Cartwright, Applications of Artificial Intelligence in Chemistry (Oxford University Press, Oxford, 1993)
R.L. Johnston, C. Roberts, in Soft Computing Approaches in Chemistry, edited by H.M. Cartwright, L.M. Sztandera (Springer-Verlag, Heidelberg, 2003), pp. 161--204
O.J. Lanning, Theoretical Study of Structures and Properties of Alloys, M. Nat. Sci. 4th Year Project Report (University of Birmingham, 2001)
C. Kittel, Introduction to Solid State Physics, 6th edn. (John Wiley, New York, 1986)
L.D. Lloyd, R.L. Johnston, Chem. Phys. 236, 107 (1998)
NAG Fortran Library (Version 16) (Numerical Algorithms Group, Oxford, 1993)
C. Roberts, R.L. Johnston, N.T. Wilson, Theor. Chem. Acc. 104, 123 (2000)
D.M. Deaven, K.M. Ho, Phys. Rev. Lett. 75, 288 (1995)
S. Darby, T.V. Mortimer-Jones, R.L. Johnston, C. Roberts, J. Chem. Phys. 116, 1536 (2002)
R.A. Lordeiro, F.F. Guimarães, J.C. Belchior, R.L. Johnston, Int. J. Quant. Chem. (in press)
C. Massen, T.V. Mortimer-Jones, R.L. Johnston, J. Chem. Soc., Dalton Trans. 4375 (2002)
R. Ahlrichs, S.D. Elliott, Phys. Chem. Chem. Phys. 1, 13 (1999)
J.P.K. Doye, D.J. Wales, New J. Chem. 22, 733 (1998)
J.P.K. Doye, D.J. Wales, J. Phys. B 29, 4859 (1996)
L.D. Lloyd, R.L. Johnston, J. Chem. Soc., Dalton Trans. 307 (2000)
L.D. Lloyd, R.L. Johnston, C. Roberts, T.V. Mortimer-Jones, Chem. Phys. Chem. 3, 408 (2002)
J. Jellinek, in Metal--Ligand Interactions, edited by N. Russo, D.R. Salahub (Kluwer, Dordrecht, 1996), p. 325
M. Böyükata, Z.B. Güvenç, S. Özçelik, P. Durmus, J. Jellinek, Int. J. Quant. Chem. 84, 208 (2001)
K. Michaelian, N. Rendón, I.L. Garzón, Phys. Rev. B 60, 2000 (1999)
A. Posada Amarillas, M.F. Ort\'iz, C. Roberts, T.V. Mortimer-Jones, R.L. Johnston, manuscript in preparation
S.K. Nayak, S.N. Khanna, B.K. Rao, P. Jena, J. Phys. Chem. A 101, 1072 (1997)
Y. Xiang, D.Y. Sun, X.G. Gong, J. Phys. Chem. A 104, 2746 (2000)
M.S. Stave, A.E. DePristo, J. Chem. Phys. 97, 3386 (1992)
T.L. Wetzel, A.E. DePristo, J. Chem. Phys. 105, 572 (1996)
N.N. Lathiotakis, A.N. Andriotis, M. Menon, J. Connolly, J. Chem. Phys. 104, 992 (1996)
E.K. Parks, L. Zhu, J. Ho, S.J. Riley, J. Chem. Phys. 100, 7206 (1994)
E.K. Parks, L. Zhu, J. Ho, S.J. Riley, J. Chem. Phys. 102, 7377 (1995)
E.K. Parks, G.C. Nieman, K.P. Kerns, S.J. Riley, J. Chem. Phys. 107, 1861 (1997)
E.K. Parks, G.C. Nieman, K.P. Kerns, S.J. Riley, J. Chem. Phys. 108, 3731 (1998)
E.K. Parks, K.P. Kerns, S.J. Riley, Chem. Phys. 262, 151 (2000)
E.K. Parks, K.P. Kerns, S.J. Riley, J. Chem. Phys. 114, 2228 (2001)
E.K. Parks, E.F. Rexer, S.J. Riley, J. Chem. Phys. 117, 95 (2002)
J.P.K. Doye, D.J. Wales, R.S. Berry, J. Chem. Phys. 103, 4234 (1995)
F.C. Frank, J.S. Kasper, Acta. Cryst. 11, 184 (1958)
M.S. Bailey, N.T. Wilson, R.L. Johnston, manuscript in preparation
A.R. Miedema, Z. Metallkde. 69, 287 (1978)
W.R. Tyson, W.A. Miller, Surf. Sci. 62, 267 (1977)
J. Xie, J.A. Northby, D.L. Freeman, J.D. Doll, J. Chem. Phys. 91, 612 (1989)
J.E. Hearn, R.L. Johnston, J. Chem. Phys. 107, 4674 (1997)
A.M. Schoeb, T.J. Raeker, L.Q. Yang, X. Wu, T.S. King, A.E. DePristo, Surf. Sci. 278, L125 (1992)
R.R. Hultgren, P.D. Desai, D.T. Hawkins, M. Gleiser, K.K. Kelley, Selected Values of the Thermodynamic Propereties of Binary Alloys (American Soc. Metals, Ohio, 1973)
J.P.K. Doye, D.J. Wales, J. Chem. Soc., Faraday Trans. 93, 4233 (1997)
N.T. Wilson, H. Cox, R.L. Johnston, manuscript in preparation
S.K. Lai, P.J. Hsu, K.L. Wu, W.K. Liu, M. Iwamatsu, J. Chem. Phys. 117, 10715 (2002)
M.B. Knickelbein, J. Chem. Phys. 115, 5957 (2001)
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Received: 17 January 2003, Published online: 17 July 2003
PACS:
36.40.Mr Spectroscopy and geometrical structure of clusters - 61.46.+w Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals - 61.66.Dk Alloys
M.S. Bailey: Present address: Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, NY 14853-1301, USA.
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Bailey, M., Wilson, N., Roberts, C. et al. Structures, stabilities and ordering in Ni-Al nanoalloy clusters. Eur. Phys. J. D 25, 41–55 (2003). https://doi.org/10.1140/epjd/e2003-00218-2
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DOI: https://doi.org/10.1140/epjd/e2003-00218-2