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Diffusion and self-assembly of C60 molecules on monolayer graphyne sheets
, Article Scientific Reports ; Volume 6 , 2016 ; 20452322 (ISSN) ; Fathizadeh, A ; Jalalvand, M ; Ejtehadi, M. R ; Vaez Allaei, S. M ; Sharif University of Technology
Nature Publishing Group
Abstract
The motion of a fullerene (C60) on 5 different types of graphyne is studied by all-atom molecular dynamics simulations and compared with former studies on the motion of C60 on graphene. The motion shows a diffusive behavior which consists of either a continuous motion or discrete movements between trapping sites depending on the type of the graphyne sheet. For graphyne-4 and graphyne-5, fullerenes could detach from the surface of the graphyne sheet at room temperature which was not reported for similar cases on graphene sheets. Collective motion of a group of fullerenes interacting with a graphyne studied and it is shown that fullerenes exhibit stable assemblies. Depending on the type of...