Certain endohedrally hydrogen doped Be@C-60 systems - A theoretical study


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.577, ss.205-211, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 577
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(01)00667-4
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.205-211

Özet

Endohedrally various numbers (n = 1-5) of hydrogen molecules doped Be@C-60 systems, (Be + nH(2))@C-60 are considered for semiempirical molecular orbital treatment at the level of AM1(RHF) method to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media. The calculations revealed that in the case of n = 5, one of the hydrogen molecules undergoes a kind of hydridic interaction with Be atom to form quasi BeH2 structure. (C) 2002 Elsevier Science B.V. All rights reserved.