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

2002-01-31
Türker, Burhan Lemi
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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.
Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics
https://hdl.handle.net/11511/62367
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Department of Chemistry, Article

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Citation Formats
B. L. Türker, “Certain endohedrally hydrogen doped Be@C-60 systems - A theoretical study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 205–211, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62367.
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