Molecular orbital treatment of some endohedrally doped C-60 systems

Türker L., Gumus S.

POLYCYCLIC AROMATIC COMPOUNDS, vol.26, no.2, pp.145-162, 2006 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 26 Issue: 2
  • Publication Date: 2006
  • Doi Number: 10.1080/10406630600642444
  • Journal Name: POLYCYCLIC AROMATIC COMPOUNDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.145-162
  • Van Yüzüncü Yıl University Affiliated: No

Abstract

The present review article is a collection of the theoretical studies about some endohedrally doped C-60 systems, based on density functional theory and ab initio calculations. The energies of the composite system, as well as molecular orbital energies depend on the type of dopant, symmetry of the system and the spin state. In the case of C@ C-60, the dopant interacts with the cage depending on the symmetry and spin state, whereas in Be@ C-60, Be is found to be unbound. In certain cases ( as Ca, Sc and Y) the interaction results in electron transfer from the dopant to the cage.