Abstract
We study the electron transport of thiolated benzene and borazine using ab initio method Transiesta through 3D atomic metal-molecule-metal structures. The calculation is based on well-established density functional theory (DFT) and nonequilibrium Green's functions (NEGF). DFT with norm conserving nonlocal pseudopotentials is used to define the atomic core and NEGF are used to calculate the charge distribution where the contributions of scattering sates and bound states to charge density are naturally accounted. The transmission functions and I-V characteristics are presented. Simulation results show that the conductance through benzene is about four times larger than through borazine. Negative differential resistance behavior is observed with borazine while saturation feature appears with benzene.