Electronic Structure and Information Function of Fullerene C50

The first principle based on the density functional theory and nonequilibrium Green´s function method are adopted for analyzing the electronic structure, the transmission probabilities and the information functions of the fullerene C₅₀ that is bridged between two semi-infinite Au-atom electrodes. Three transmission systems based on the fullerene C₅₀ are built, the quantum transmission and the information function are calculated out. The electronic structure and electronic transmission characteristic are analyzed. The results show that the conductive electrons of the C₅₀ mainly distribute on the shell of the C₅₀ cage, and the electronic transmission probability peaks when the Au electrodes are connected between the carbon atom 6 and 17 of the C₅₀ molecule. The I-V curves that are the important information function are also obtained, the results show that the largest electronic current is induced when the carbon atom 6 and 17 of the C₅₀ molecule are connected to the Au electrodes.