The Infuluence about Mg Atom Inserting on Electronic Structure and Electronic Conductivity of C72 Fullerene

The first principle based on the density functional theory (DFT) and nonequilibrium Green´s function method is adopted to analyze the electronic structure and electronic transmission properties of C₇₂ and Mg@C₇₂ fullerene molecular bridges between Au(1,1,1) electrodes. The electronic structure and the electronic transmission probability are calculated out. The factors affecting the electronic structure and electronic transmission characteristic are analyzed then. I-V curves and conductance curves are all calculated out. The results show metal Mg atom inserting does not improve the transmission performance of C₇₂ molecule, but reduces the transmission performance.