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Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

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Abstract:

The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.

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Periodical:

Materials Science Forum (Volume 494)

Pages:

79-82

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.494.79

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Online since:

September 2005

Authors:

V. Koteski, Bozidar Cekić, N. Novaković, J. Belošević-Čavor

Keywords:

Density Function Theory (DFT), Lowest-Energy Structures, Molybdenum Clusters, Pseudopotentials

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© 2005 Trans Tech Publications Ltd. All Rights Reserved

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References

[1] R. P. Diez, International Journal of Quantum Chemistry, 76 (2000), p.105.

Google Scholar

[2] R. Car, M Parrinello, Phys. Rev. Lett., 55 (1985), p.2471.

Google Scholar

[3] J. Hutter, A. Alavi, T. Deutch, M. Bernasconi, S. Goedecker, D. Marx, M. Tuckerman and M. Parrinello, CPMD, MPI fur Festkoerperforschung and IBM Zurich Research Laboratory, Stuttgart and Zurich, 1995-(1999).

Google Scholar

[4] P. Hohenberg, W. Kohn, Phys. Rev., 136B (1964), p.864.

Google Scholar

[5] S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B, 54 (1996), p.1703.

Google Scholar

[6] J. P. Perdew et al. Phys. Rev. Lett., 77 (1996), p.3865.

Google Scholar

[7] M. D. Morse, Chem. Rev., 86 (1986), p.1049.

Google Scholar