Current-voltage Characteristic of Molecular Wires

Key words: 
• chemisorption /
• molecular wire /
• molecular electronics

Abstract: The electronic transport properties of a conjugated molecul e (2-amino-5- nitro-1, 4- diethyny-4′-benzenethiol-benzene) sandwiched be tween two electron reservoirs are investigated by the elastic scattering Gree n s function theory. The density functional theory is used to obtain the elec tronic structure of the systems. The coupling constant between the molecule and gold surface is determined by the frontier molecular orbital theory and perturba tion theory. The numerical ...