Properties of small carbon clusters inside the C60 fullerene

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2002
Major/Subject
Mcode
Degree programme
Language
en
Pages
245423/1-9
Series
Physical Review B, Volume 65, Issue 24
Abstract
We present the results of an atomic-scale simulation of the confinement of small carbon clusters inside icosahedral C60 fullerene. We carefully investigate the incorporation of various clusters into C60 including chains, rings, and double ring configurations, and have analyzed both the energetics and the resulting geometries. The calculations have been performed employing the density-functional-based tight-binding methodology within the self-consistent charge representation. We find that certain carbon cluster configurations that are unstable as free molecules become stabilized inside C60. By adding single atoms into random positions inside the fullerene shell we establish an upper limit for the filling of C60 with carbon. When the number of atoms inside the fullerene exceeds ten we observe bonding to the surrounding shell and, hence, a gradual transition of the fullerene towards an sp3 rich but locally disordered carbon system.
Description
Keywords
fullerenes, carbon clusters
Other note
Citation
Astala, R. & Kaukonen, M. & Nieminen, Risto M. & Jungnickel, G. & Frauenheim, T. 2002. Properties of small carbon clusters inside the C60 fullerene. Physical Review B. Volume 65, Issue 24. 245423/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.65.245423.