Nano Archive

Calculations on endohedral C-74 complexes

Slanina, Zdenek and Uhlik, Filip and Lee, Shyi-Long and Adamowicz, Ludwik and Nagase, Shigeru (2007) Calculations on endohedral C-74 complexes. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 7 (4-5). pp. 1339-1345.

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Abstract

While empty C-74 is still a rather elusive fullerene, its endohedral derivatives are well established. The report surveys computations for three of C-74-based endohedrals-Ca@C-74, Ba@C-74, and Yb@C-74. A set of six C-74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pair of connected pentagons, and one heptagon. Special interest is paid to the Gibbs-energy evaluations for estimations of the relative populations.

Item Type:Article
Uncontrolled Keywords:fullerenes; metallofullerenes; Gibbs-energy evaluations; optimized syntheses; carbon-based nanotechnology
Subjects:Material Science > Nanofabrication processes and tools
Physical Science > Nano objects
ID Code:2909
Deposited By:Farnush Anwar
Deposited On:13 Jan 2009 12:38
Last Modified:13 Jan 2009 12:38

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