Structure and electronic properties of heterofullerene C30B15N15

Erkoc S.

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 684
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.06.040
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.117-120
  • Anahtar Kelimeler: heterofullerene, semi-empirical calculation, PM3 method, density functional theory, DENSITY
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.