A density-functional theory simulation o
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Erik Neyts; Axel Maeyens; Geoffrey Pourtois; Annemie Bogaerts
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Article
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2011
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Elsevier Science
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English
β 510 KB
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 com