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Phys. Rev. B 71, 045423 (2005) [14 pages]

Many-body tight-binding model for aluminum nanoparticles

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Grażyna Staszewska*
Institute of Physics, Nicolaus Copernicus University, ul. Grudziadzka 5, 87-100 Toruń, Poland

Przemysław Staszewski*
Department of Theoretical Foundations of Biomedical Sciences and Medical Informatics, Collegium Medicum, Nicolaus Copernicus University, ul. Jagiellońska 13, 85-067 Bydgoszcz, Poland

Nathan E. Schultz and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 44455-0431, USA

See Also: Erratum

Received 12 April 2004; revised 14 September 2004; published 25 January 2005

A new, parametrized many-body tight-binding model is proposed for calculating the potential energy surface for aluminum nanoparticles. The parameters have been fitted to reproduce the energies for a variety of aluminum clusters (Al2, Al3, Al4, Al7, Al13) calculated recently by the PBE0/MG3 method as well as the experimental face-centered-cubic cohesive energy, lattice constant, and a small set of Al cluster ionization potentials. Several types of parametrization are presented and compared. The mean unsigned error per atom for the best model is less than 0.03 eV.

© 2005 American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.71.045423
DOI:
10.1103/PhysRevB.71.045423
PACS:
73.22.−f, 81.05.Bx, 31.15.Ct, 36.40.−c

*Visiting researcher, Department of Chemistry, University of Minnesota, 2002–2003.

See Also

Erratum: Grażyna Staszewska, Przemysław Staszewski, Nathan E. Schultz, and Donald G. Truhlar, Erratum: Many-body tight-binding model for aluminum nanoparticles [Phys. Rev. B 71, 045423 (2005)], Phys. Rev. B 73, 039903 (2006).

 
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