Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.548, pp.185-189, 2001 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 548
  • Publication Date: 2001
  • Doi Number: 10.1016/s0166-1280(01)00524-3
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.185-189

Abstract

Endohedrally Be and Be+2 doped Si-60 structures, Be@Si-60 and Be+2C@Si-60 are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The highly endothermic but stable structures are expected as the result of the calculations. Some donor-acceptor type electronic interaction between the dopants, Be and Be+2, and Si-60 cage occurs, causing some geometry distortions leading to high dipole moments as well as affecting the molecular orbitals (C) 2001 Elsevier Science B.V. All rights reserved.