The dependence of electronic transport on compressive deformation of C60 molecule

The dependence of electronic transport on compressive deformation of C60 molecule is studied theoretically in this work. Brenner's “second generation” empirical potential is used to describe the many-body short-range interatomic interactions for C60 in the molecular dynamics simulations. Our results demonstrate that C60 can be compressed up to a strain ε=0.31ε=0.31 before collapsing. Electronic transport under an applied bias is calculated by using a self-consistent field approach coupled with non-equilibrium Green's function (NEGF) formalism. The transmission probability, conductance gap, and conductance spectrum are found to be sensitive to the compression. The peak value of conductance decreases with the increase of strain until the C60 is compressed up to a strain ε=0.31ε=0.31.