Quantum-chemical simulation of graphite nanoclusters stability

The dependence of interlayer distance in nanographite as a function of number of atoms in the layer and interlayer interaction energy depending on the form of edges and the size of nanographite cluster have been studied. Using quantum-chemical calculation we have obtained the geometric and electronic characteristics of graphite nanoclusters. The results indicate that nanographite clusters without point defects and with small number of atoms in the layer (up to 50) are set of weakly interacting nanographenes but the tendency to decrease of interlayer distance in nanographite with increase of number of atoms in a layer is observed.