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Some endohedrally beryllium doped C-116 structures - PM3 treatment
Date
2002-07-26
Author
Türker, Burhan Lemi
Metadata
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Endohedrally Be species doped C-116, the strong dimer of C-60, structures are considered for PM3 (RHF) type semiempirical quantum chemical treatment. The structures were found to be stable but endothermic. However, Be@C-116 was found to be more stable and less endothermic than C-116 and Be-2@C-116 even found to be more stable and less endothermic than the others. The probable causes for this behavior are discussed.
Subject Keywords
C-116
,
Strong dimer
,
C-60 dimer
,
Endohedral doping
,
PM3 calculations
URI
https://hdl.handle.net/11511/62273
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(02)00150-1
Collections
Department of Chemistry, Article
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B. L. Türker, “Some endohedrally beryllium doped C-116 structures - PM3 treatment,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 127–132, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62273.