Abstract

Density functional based tight binding (DFTB) model is employed to study the sp3-to-sp2 transformation of diamond-like carbon at elevated temperatures. The understanding could lead to the direct-growth of graphene on a wide variety of substrates.

Highlights

  • Graphene is an allotrope of carbon consisting of a single layer of carbon atoms connected by sp2 hybridized bonds [1] [2]

  • The Density functional based tight binding (DFTB) dynamics simulation on the amorphous carbon (a-C) cluster revealed a progressive increase in the population of sp2 sites as the temperature was raised in a stepwise manner

  • In the absence of substrate effect the free-standing a-C cluster expectedly evolved into a fullerene-like structure instead of graphitic layer [11]

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Summary

Introduction

Graphene is an allotrope of carbon consisting of a single layer of carbon atoms connected by sp hybridized bonds [1] [2]. A common method to grow large area graphene is by chemical vapor deposition (CVD) [8] Such method requires deposition temperature of approximately 1000 ̊C [9]. In 2013, Barreiro et al reported the growth of graphene from catalyst-free a-C by current-induced annealing [11] They observed the structural evolution both with in-situ transmission electron microscopy and with mole-. An intriguing observation was the formation of long fibers stem from the clusters at elevated temperature These clusters with fibers acted as carbon source and were able to heal up defects on a graphene sheet [11]. We performed molecular simulation using DFTB method on a-C cluster to further understand the transformation dynamics of sp to sp, as well as the origin and processes by which the carbonous fibers emerged

Simulation Details
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Conclusion
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