AM1 treatment of (Be plus nH(2)) @C-70 systems

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.668, ss.225-228, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 668
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2003.10.063
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.225-228
  • Anahtar Kelimeler: C-70, endohedral doping, endohedral substitution, be, fullerenes, hydrogen, HYDROGEN STORAGE, ADSORPTION STORAGE, CARBON, PRESSURE
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

AM1 type semiempirical quantum chemical calculations at the level of restricted Hartree-Fock approach have been performed on endohedrally Be and various numbers of hydrogen doped C-70 system. The results indicate that (Be + nH(2))@C-70 (0 less than or equal to n less than or equal to 10) structures are stable and highly endothermic in nature. Moreover, interactions between the endohedral substituents and the cage are weak. (C) 2004 Elsevier B.V. All rights reserved.