2008/01/02 by M. Y. Yu, Yu, M., Rampi Ramprasad +5
Chemistry · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Fullerene Chemistry and Applications #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.0801.0435
openalex publication_date 2008/01/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We 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.