First principles study of atomic and electronic structure of disordered graphene-C60 systems

Abstract

First principles study of atomic and electronic structure of disordered graphene-C60 systems

Ershov I.V., Holodova O.M., Prutsakova N.V., Zhdanova T.P., Popova I.G., Kurskaya I.A.

Incoming article date: 28.05.2019

First-principles simulation of ultrathin amorphous carbon films has been performed. Nanohybrid graphene-C60 systems were considered. Total energy calculations were performed using pseudopotential method within density functional theory. Local atomic structure and electronic energy spectrum of the systems were studied. It was demonstrated that fullerene-graphene interaction results in significant deformation of their local atomic structure. Obtained results are in good agreement with experimental X-ray UV spectra of hydrogenated amorphous carbon

Keywords: Phase-change resistive memory, ab-initio simulation, pseudopotential method, Kohn-Sham method, graphene, fullerenes, amorphous carbon, atomic structure, electronic structure, adsorption energy