Many-body tight-binding model for aluminum nanoparticles
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
- Institute of Physics, Nicolaus Copernicus University, ul. Grudziadzka 5, 87-100 Torun (Poland)
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 (Al{sub 2}, Al{sub 3}, Al{sub 4}, Al{sub 7}, Al{sub 13}) 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.
- OSTI ID:
- 20665074
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 71, Issue 4; Other Information: DOI: 10.1103/PhysRevB.71.045423; (c) 2005 American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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