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

Date

2002-01-31

Author

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.

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

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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.