Structure and electronic properties of heterofullerene C30B15N15


Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.684, pp.117-120, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 684
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.06.040
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.117-120
  • Keywords: heterofullerene, semi-empirical calculation, PM3 method, density functional theory, DENSITY
  • Middle East Technical University Affiliated: Yes

Abstract

Structure and electronic properties of heterofullerene C30B15N15 has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism and density functional theory at B3LYP level including MP2 correlation correction. The structure has been found stable in the ground state but endothermic. The isolated C30B15N15 has a net dipole moment value of about 3 Debyes, and frontier molecular orbital energy gap value of about I eV. These properties make this material a good candidate for optical applications. (C) 2004 Elsevier B.V. All rights reserved.