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Title
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A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation
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Author
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Abstract
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| Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni 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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Language
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English
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Source (journal)
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Carbon. - Oxford
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Publication
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Oxford
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2011
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ISSN
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0008-6223
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Volume/pages
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49
:3
(2011)
, p. 1013-1017
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ISI
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000286683500032
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Full text (Publisher's DOI)
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