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

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.577, pp.205-211, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 577
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(01)00667-4
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.205-211
  • Keywords: nanostructures, C-60, Be@C-60, hydrogen storage, AMI calculations, STORAGE CHARACTERISTICS, ADSORPTION, PRESSURE, BEHAVIOR, ALLOYS
  • Middle East Technical University Affiliated: No


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.