First-principles study on quantum-transport properties of single molecule depending on adsorption conditions

We present a first-principles electron-transport simulation within the framework of the density functional theory for a 1,4-benzenedithiol molecule suspended between semi-infinite Au electrodes. The transport properties are demonstrated under the several adsorption conditions. It is found that the conducting electrons have two types of resonant-tunneling transport properties with different responses to changes in adsorption conditions.