Transferability of orthogonal and nonorthogonal tight-binding models for aluminum clusters and nanoparticles

Ahren W. Jasper, Nathan E. Schultz, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Several semiempirical tight-binding models are parametrized and tested for aluminum clusters and nanoparticles using a data set of 808 accurate Al N (N = 2-177) energies and geometries. The effects of including overlap when solving the secular equation and of incorporating many-body (i.e., nonpairwise) terms in the repulsion and electronic matrix elements are studied. Pairwise orthogonal tight-binding (TB) models are found to be more accurate and their parametrizations more transferable (for particles of different sizes) than both pairwise and many-body nonorthogonal tight-binding models. Many-body terms do not significantly improve the accuracy or transferability of orthogonal TB, whereas some improvement in the nonorthogonal models is observed when many-body terms are included in the electronic Hamiltonian matrix elements.

Original languageEnglish (US)
Pages (from-to)210-218
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume3
Issue number1
DOIs
StatePublished - Jan 1 2007

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