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Certain endohedrally hydrogen doped Be@C-60 systems - A theoretical study
Date
2002-01-31
Author
Türker, Burhan Lemi
Metadata
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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.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/62367
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(01)00667-4
Collections
Department of Chemistry, Article