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

Atom physics and physics of clusters and nanostructures

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.