Features of Cellulose Molecules Interaction with Carbon Nanostructures as Results of DFT Computational Studies

Abstract

The paper presents results of theoretical studies of the interaction of cellulose molecular clusters with carbon nanostructured materials: carbon nanotubes and graphene. The studies are carried out in the form of calculations of the electronic structure performed by the quantum chemical method in the DFT approximation. The calculations revealed the mechanisms of adsorption of molecular cellulose on the surface of carbon nanotubes CNT(5,5) and single-layered graphene sheets, both undoped and doped with boron or nitrogen. Binding energies and inter-nuclear distances between adsorption components are calculated analyzed; the types of interatomic bonds between cellulose adsorbed on carbon nanostructured surfaces are elucidated. Assumptions regarding possible relationship between doping of the carbon surface by aliovalent impurities and the efficiency of adsorption of cellulose molecules by the surface of carbon nanostructures are made.