Geometry, chemical bonding, and electronic spectra of Si(n) and Si(n)-glycine (n = 3-5) complexes

J Phys Chem A. 2006 Jun 8;110(22):7173-7. doi: 10.1021/jp061144o.

Abstract

Structures and spectra are calculated for Si(n) and Si(n)-Gly (n = 3-5) complexes. Relative stability differences of Gly conformers are magnified by interactions with the Si(n) cluster, so that one conformer of Si(n)-Gly is stabilized. Significant charge transfer occurs from the amino group in Gly to a Si atom in the cluster. Interactions with Gly are predicted to shift the excitation energies of Si(n) significantly to the blue to 2.1-2.7 eV, although they are still lower than in a Si cluster passivated by hydrogen.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electrons
  • Glycine / chemistry*
  • Models, Chemical
  • Molecular Conformation
  • Organosilicon Compounds / chemistry*

Substances

  • Organosilicon Compounds
  • Glycine