The quantum and chemical investigation of the benzene solvent influence on the electronic structure of the carbon nanotubes

The article presents the semi-empirical quantum and chemical study of the processes of adsorption of benzene molecules on the surface of one-layer carbon nanotubes with varied diameters. The calculations were carried out on the basis of the model of molecular cluster with borderline pseudoatoms using semi-empirical MNDO/RM1 scheme. The adsorption process energy characteristics were determined.