Modeling of Variation of Electronic Structure of Graphite Clusters Induced by Variation of Graphene Layer Number

Abstract

In this paper we represent the results of ab-initio computer modeling of electronic dispersion surfaces in graphite with a variable number of layers (from 1 up to 6). The density functional theory with a pseudo-potential method has been used for the calculations. Modeling has shown a splitting of the dispersion surfaces corresponding to π-electrons while the number of layers increases. An acceptable coincidence has been obtained between the results of modeling and the experimental data, observed earlier. One of the applications of this modeling is an interpretation of the resonant Raman spectra of graphite clusters with a small number of graphene sheets.