<PE-AT>Strain acting on adsorption of C60 onto graphene from DFTB algorithm

Abstract

Density functional tight-binding calculations have been employed to study the interaction between C60 with pristine and strained single layer graphene, respectively. Differential charge density, adsorption energy, chemical potential, and Mülliken populations are used to identify the adsorption behaviors for nine configurations of C60 onto graphene. The uniaxial tension is acted along armchair or zigzag direction of graphene, where the strain is within the elastic range determined from stress-strain curves. The calculations show that the direction of the applied strain and the magnitude of the strain greatly affect the adsorption of these configurations. When the strain changes, Mülliken charge distribution presents apparent differences among the atoms in graphene and C60. These greatly affect the adsorption energy and chemical potentials of these configurations.