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The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study
2019
Open Chemistry
The mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT). The adsorption energy (both in vacuum and water as solvent) of the phenyl diazonium cation was evaluated at three different positions of the graphyne and graphdiyne surface. Moreover, the lowest energy adsorption sites were used to calculate and plot Non-covalent Interactions (NCI). The Bond Dissociation Energy (BDE) results (up to
doi:10.1515/chem-2019-0083
fatcat:piyxxzay7vhjncteba7sdguzzq