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Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular,...
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...
The interaction of thermal and hyperthermal Ni ions with gas-phase C 60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C 60 is characterized in terms of the Ni–C 60 binding sites, complex formation, and the collision and temperature induced...
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