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

作者：Neyts Erik^*; Maeyens Axel; Pourtois Geoffrey; Bogaerts Annemie

来源：Carbon, 2011, 49(3): 1013-1017.

DOI：10.1016/j.carbon.2010.11.009

Using self-consistent Kohn-Sham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C-50 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.

• 出版日期2011-3