✦ LIBER ✦

A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation

✍ Scribed by Erik Neyts; Axel Maeyens; Geoffrey Pourtois; Annemie Bogaerts

Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 510 KB
Volume: 49
Category: Article
ISSN: 0008-6223
DOI: 10.1016/j.carbon.2010.11.009

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✦ Synopsis

Using self-consistent Kohn-Sham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC 60 , the incarfullerene Ni@C 60 and the heterofullerene C 59 Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.

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