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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.