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the grafting behavior of the aryldiazonium cations is of fundamental and also
of practical importance for the vast number of applications that involve the
use of modified Graphene oxide (from simple adsorption process to electronic
and photovoltaic applications). In this work, the mechanism of the adsorption
and grafting diazonium cations on the graphene oxide surface was investigated by the use of Density Functional
Theory. Two types of aryldiazonium cations one bearing only phenyl ring and the
other nitrophenyl were selected as adsorbates/grafted moiety. By evaluating the adsorption energies at 7
different positions onto the graphene
oxide both in the gaseous and solvent phase (using COSMO approach) the most
probable adsorption sites were
found. Moreover, the most stable
adsorption sites were used to calculate and plot NCI (Non-Covalent
Interactions). The obtained results are important as they not only give molecular insights regarding the
nature of the interaction and its
dependence on the adsorption site of graphene oxide surface but also on the
activation energy for such a grafting reaction to take place - providing a
mechanistic aspect to understand these grafting reactions.