Many-body tight-binding model for aluminum nanoparticles

Grazyna Staszewska, Przemysław Staszewski, Nathan E. Schultz, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number045423
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number4
DOIs
StatePublished - Jan 2005

Fingerprint

Dive into the research topics of 'Many-body tight-binding model for aluminum nanoparticles'. Together they form a unique fingerprint.

Cite this