Modelling of graphene functionalization

Abstract

Graphene has attracted great interest because of its remarkable properties and numerous potential applications. A comprehensive understanding of its structural and dynamic properties and those of its derivatives will be required to enable the design and optimization of sophisticated new nanodevices. While it is challenging to perform experimental studies on nanoscale systems at the atomistic level, this is the 'native' scale of computational chemistry. Consequently, computational methods are increasingly being used to complement experimental research in many areas of chemistry and nanotechnology. However, it is difficult for non-experts to get to grips with the plethora of computational tools that are available and their areas of application. This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics. The benefits and drawbacks of the individual methods are discussed, and we provide numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives. We believe that this overview will help non-expert readers to understand this field and its great potential.

Modulation of the exfoliated graphene work function through cycloaddition of nitrile imines

“…In the last decade, the scientific community has followed different pathways for the computational description of the reactivity of graphene. 41 One of these approaches involves the description of graphene as a two dimensional infinite superstructure by ab initio methods within periodic boundary conditions. 42,43 This approach is employed in order to determine the electronic properties of graphene and its derivatives and it allows the study of the organized monolayer adsorption of molecules on the surface.…”

Selective Hydrogen Adsorption in Graphene Rotated Bilayers

“…Probably hydrogen and deuterium landscapes are substantially different. Nuclear quantum effects may play an important role in hydrogen adorption 13 and shoul be further investigated.…”

“…[11][12][13] Among the different point defects, hydrogen adsorption on graphitic surfaces has been extensively studied in different areas such as interstellar chemistry, hydrogen storage and plasma/fusion physics. Since the apparition of graphene the field has gained new interest because, as recently proven, the adsorption of a single hydrogen atom leads to the emergence of a graphene magnetic moment of 1 Bohr magneton.…”

DFT Calculations of Hydrogen Adsorption inside Single‐Walled Carbon Nanotubes

“…e coronene molecule (C 24 H 12 ) is adopted as a graphene model system (Figure 1). It was stated that coronene is the smallest molecule that resembles the properties of graphene [38].…”