Efficient method to calculate total energies of large nanoclusters

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dc.creatorYu, M.
dc.creatorRamprasad, R.
dc.creatorFernando, G. W.
dc.creatorMartin, Richard M.
dc.date2008-01-02
dc.date.accessioned2026-07-07T08:52:12Z
dc.date.available2026-07-07T08:52:12Z
dc.descriptionWe present an approach to calculate total energies of nanoclusters based on first principles estimates. For very large clusters the total energy can be separated into surface, edge and corner energies, in addition to bulk contributions. Using this separation and estimating these with direct, first principles calculations, together with the relevant chemical potentials, we have calculated the total energies of Cu and CdSe tetrahedrons containing a large number of atoms. In our work we consider polyhedral clusters so that in addition our work provides direct information on relaxation. For Cu the effects are very small and the clusters vary uniformly from very small to very large sizes. For CdSe there are important variations in surface and edge structures for specific sizes; nevertheless, the approach can be used to extrapolate to large non-stoichiometric clusters with polar surfaces.
dc.description5 pages, 3 figures and 2 tables
dc.identifierhttps://arxiv.org/abs/0801.0435
dc.identifierhttp://arxiv.org/abs/0801.0435
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/145199
dc.subjectMaterials Science
dc.titleEfficient method to calculate total energies of large nanoclusters
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