Simulations of diamond nucleation in carbon fullerene cores

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© 2001 American Physical Society (APS). This is the accepted version of the following article: Astala, R. & Kaukonen, M. & Nieminen, Risto M. & Jungnickel, G. & Frauenheim, Th. 2001. Simulations of diamond nucleation in carbon fullerene cores. Physical Review B. Volume 63, Issue 8. 081402/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.63.081402, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.081402.
Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2001
Major/Subject
Mcode
Degree programme
Language
en
Pages
081402/1-4
Series
Physical Review B, Volume 63, Issue 8
Abstract
Recent experiments have shown that heavy ion or electron irradiation induces the nucleation of diamond crystallites inside concentric nested carbon fullerenes, i.e., bucky onions. This suggests that the fullerene acts as a nanoscopic pressure shell. In this paper we study the formation of tetrahedrally bonded carbon inside a prototype icosahedral two-shell fullerene by means of atomic-scale computer simulations. After the simulated irradiation, we can identify regions in which almost all carbon atoms become sp3 bonded. Additionally, we observe a counteracting tendency for the carbon atoms to form shell-like substructures. To shift the balance between these two processes towards diamond nucleation strongly nonequilibrium conditions are required.
Description
Keywords
diamond growth, diamond crystallites, carbon fullerenes
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Citation
Astala, R. & Kaukonen, M. & Nieminen, Risto M. & Jungnickel, G. & Frauenheim, Th. 2001. Simulations of diamond nucleation in carbon fullerene cores. Physical Review B. Volume 63, Issue 8. 081402/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.63.081402.