TY - JOUR
T1 - Many-body tight-binding model for aluminum nanoparticles
AU - Staszewska, Grazyna
AU - Staszewski, Przemysław
AU - Schultz, Nathan E.
AU - Truhlar, Donald G
PY - 2005/1
Y1 - 2005/1
N2 - 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 2, Al 3, Al 4, Al 7, Al 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.
AB - 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 2, Al 3, Al 4, Al 7, Al 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.
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U2 - 10.1103/PhysRevB.71.045423
DO - 10.1103/PhysRevB.71.045423
M3 - Article
AN - SCOPUS:15744374288
SN - 1098-0121
VL - 71
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 4
M1 - 045423
ER -