"DFT modeling of the covalent functionalization of graphene: from ideal to
realistic models"
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The production of multiple types of graphene, such as free standing, epitaxial
graphene on silicon carbide and metals, graphene in solution, chemically grown
graphene–like molecules, various graphene nanoribbons, and graphene oxide with
different levels of reduction and various chemical composition, demonstrate the
need for additional investigation beyond the basic principles of graphene
functionalization for avoidance of occasionally contradictions between  the
predictions from first-principles simulations and experimental results. Herein,
I report the current state of modeling of the different types of graphene using
density functional theory (DFT) methods. The main focus is on the static
(substrate, shape, curvature, strain and doping) and dynamic (starting point of
functionalization, migration barriers and stability of configurations) aspects
that provide a more correct and selective modeling of the chemisorption of
various chemical species on the graphene scaffold. Based on the recent modeling
of experimentally realized functionalization of different types of graphene we
can conclude that the formation of uniform one- or two-sided functionalized
graphene discussed in earlier studies is an exception to the typical scenarios
of graphene chemistry. The presence of different substrates, defects and lattice
distortions, such as ripples and strain, results in the formation of clusters or
lines from the functional groups. Several configurations of the chemical species
on the graphene substrate have been found to exist with ideal models but are
only stable for graphene functionalized under special conditions. And finally
employments of realistic models of graphenes for description of unexpected
properties of graphene such as low dimensional ice formation or efficient
catalysis of various reactions are also reported.