Abstract
Density functional calculations are performed to study the structures and electronic properties of Al n Co m clusters with n = 1–7 and m = 1–2. Frequency analysis is also performed after structural optimization to make sure that the calculated ground states are real minima. The corresponding total and binding energies, adiabatic electron affinities and ionization potentials are presented and discussed to aid the identification of our calculations. The BSSE correction is also considered in our calculation. Among Al n Co m , Al n Co − m , and Al n Co = m clusters (n = 1–7 and m = 1–2), Al4Co−, Al6Co−, Al2Co2, and Al6Co2 are predicted to be more stable. Our results are consistent with the available experimental data.
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References
G. C. Bond, Heterogeneous Catalysis, 2nd ed., Clarendon, Oxford (1987).
S. Nonose, Y. Sone, K. Onodera, et al., Chem. Phys. Lett., 164, 427 (1989).
B. E. Koel and G. A. Somorjai, in: M. Catalysis, J. R. Anderson and Boudart (eds.), 7, Springer-Verlag, Berlin (1985), p. 3.
W. J. C. Menezes and M. B. Knickelbein, Chem. Phys. Lett., 183, 357 (1991).
W. J. C. Menezes and M. B. Knickelbein, Z. Phys. D: Atmos. Mol. Clust., 26, 322 (1993).
J. M. Behm, D. J. Brugh, and M. D. Morse, J. Chem. Phys., 101, 6487 (1994).
S. Nonose, Y. Sone, K. Onodera, et al., Chem. Phys. Lett., 164, 427 (1989).
W. J. C. Menezes and M. B. Knickelbein, Z. Phys. D: Atmos. Mol. Clusters, 26, 322 (1993).
L. Guo, J. Mass Spectrom., 268, 8 (2007).
W. Kohn and L. Sham, Phys. Rev. A, 140, 1133 (1965).
W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem., 100, 12974 (1996).
R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford (1989).
W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys., 81, 6026 (1984).
W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem., 70, 612 (1992).
T. J. Cundari and W. J. Stevens, J. Chem. Phys., 98, 5555 (1993).
S. F. Boys and F. Bernardi, Mol. Phys., 19, 553 (1970).
M. J. Frisch et al., Gaussian, Inc., Pittsburgh PA (2003).
B. K. Rao and P. J. Jena, Chem. Phys., 111, 1890 (1999).
J. M. Behm, D. J. Brugh, and M. D. Morse, J. Chem. Phys., 101, 6487 (1994).
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Original Russian Text Copyright © 2012 by G. Ma and L. Guo
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 53, No. 1, pp. 45–53, January–February, 2012.
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Ma, G., Guo, L. Calculated properties of neutral and charged Al n Co m clusters by density functional theory. J Struct Chem 53, 39–47 (2012). https://doi.org/10.1134/S0022476612010052
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DOI: https://doi.org/10.1134/S0022476612010052