Density functional study of the bonding in small silicon clusters

René Fournier, Susan B. Sinnott, Andrew E. DePristo

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Abstract

We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Sin(n = 2-8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree-Fock and Møller-Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si2 and Si3) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds.

Original languageEnglish (US)
Pages (from-to)4149-4161
Number of pages13
JournalThe Journal of chemical physics
Volume97
Issue number6
DOIs
StatePublished - 1992

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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