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

Mohammad Reza Ejtehadi,Masoumeh Ozmaian,Morteza Jalalvand,Arman Fathizadeh,S. Mehdi Vaez Allaei

doi:10.1038/srep21910

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.

Highlights

Creating a desired self-assembled pattern from random motion of nanoparticles on a given surface, has been one of the important questions in science and technology of manufacturing nanoscale devices, with potential possible applications in various fields
Our study suggests that the unique geometry of graphyne sheets can help to have control over the size, mobility, and number of the layers of fullerene assemblies
This paper aims to study the interaction of fullerene particles with graphyne monolayers with molecular dynamics (MD) simulations

Summary

Introduction

Creating a desired self-assembled pattern from random motion of nanoparticles on a given surface, has been one of the important questions in science and technology of manufacturing nanoscale devices, with potential possible applications in various fields. As a novel nanostructured substrate for controlling the arrangement of particles and formation of porous nano networks These patterns can be used for fabrication of scaffolds for different purposes including tissue engineering[38]. Our study suggests that the unique geometry of graphyne sheets can help to have control over the size, mobility, and number of the layers of fullerene assemblies. The subunits of some types of graphyne has been already synthesized in laboratories and various methods proposed for synthesis of other similar all-carbon structures and networks[39,40,41,42,43,44,45] These studies beside the recent success on fabrication of graphdiyne[46] (a member of graphyne family) demonstrate the possibility of fabrication of other types of graphynes in large scales in the near future

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