Abstract
In this work, we carried out geometry optimisations and classical
molecular dynamics for the problem of cobaltocene (CC) encapsulation
into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0)
tubes were used). CCs are molecules composed of two aromatic pentagonal
rings (C5H5) sandwiching one cobalt atom. From our simulation results,
we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0).
However, for CNT (7,7), the encapsulation could not occur, in
disaggrement with some previous works in the literature. Our results
show that the encapsulation process is mainly governed by van der Waals
potential barriers.
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