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Updated: Mar 29, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Transferability of Orthogonal and Nonorthogonal Tight-Binding Models for Aluminum Clusters and Nanoparticles
Ahren W Jasper1, Nathan E Schultz1, Donald G Truhlar1
1Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431.
Abstract:
Several semiempirical tight-binding models are parametrized and tested for aluminum clusters and nanoparticles using a data set of 808 accurate AlN (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.
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