Electronic and Elastic Properties of Graphane — New Material of Electronics: Quantum Chemical and Empirical Study

Abstract

It is established that the unsaturated by hydrogen nanoparticle of graphene (graphane) is elastic material by help of the molecular-mechanical method. At the same time the modulus of cushioning of graphane depends on its size that allows to define the linear parameter of graphane with maximum Young modulus for this material. Electronic structure of graphane nanoparticles is researched by semiempirical method PM3. It is established that graphane nanoparticles one can to characterise as insulator at that its band gap of the electronic spectrum decreases with the length growing and tend to defined value. At the same time ionization potential also decreases. The comparative analysis of calculated amounts with analogous parameters of single layer nanotubes is carried out. Keywords: graphane nanoparticle, pseudo Young modulus, axial compression, band gap spectrum