Diffusion and self-assembly of C60 molecules on monolayer graphyne sheets

Scientific Reports
Masoumeh OzmaianS Mehdi Vaez Allaei

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 graphyne, these assemblies can have either single or double layers. The mobility of the assembled structures is also dependent on the type of the graphyne sheet. The observed properties of the motion suggests novel applications for the complexes of fullerene and monolayer graphynes.

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Citations

Dec 7, 2017·Physical Chemistry Chemical Physics : PCCP·Alireza NematiSaeed Sohrabpour
Nov 19, 2020·Physical Chemistry Chemical Physics : PCCP·Alireza NematiShuzhi Sam Ge
Jan 30, 2021·Scientific Reports·Seyedeh Mahsa MofidiAlexey V Akimov
Apr 28, 2018·ACS Applied Materials & Interfaces·Chuannan GeNujiang Tang

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Methods Mentioned

BETA
membrane filtration

Software Mentioned

Atomic /
graphyne
VMD
Molecular Massively Parallel Simulator ( LAMMPS )
AIREBO

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