▎ 摘　　要

The study provided the results of simulations (molecular modeling and quantum chemical) and physicochemical studies of a potential method of graphene sheet formation using the surface of water or water-surfactant monolayer as a substrate (base) and naphthalene as an initial compound. According to molecular dynamics simulation, arachic acid is a viable choice for a substrate as naphthalene molecules are unable to penetrate it and remain on its surface. The results of simulation have been confirmed by surface tension studies via Langmuir-Blodgett method. The potential of several compounds (namely, Pt, Pd, Ni, AlCl3 and PdCl4) as catalysts for naphthalene condensation has been estimated by semiempirical and DFT calculations. According to calculation results, Ni and Pd may be the most efficient catalysts for this reaction. (C) 2017 Elsevier B.V. All rights reserved.