Length-dependent conductance of molecular wires and contact resistance in metal–molecule–metal junctions

• Main Authors: Liu, Hongmei, Wang, Nan, Zhao, Jianwei, Guo, Yan, Yin, Xing, Boey, Freddy Yin Chiang, Zhang, Hua
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2012
• Subjects: DRNTU::Engineering::Materials
• Online Access: https://hdl.handle.net/10356/95607; http://hdl.handle.net/10220/8611
• Institution: Nanyang Technological University

Molecular wires are covalently bonded to gold electrodes—to form metal–molecule–metal junctions—by functionalizing each end with a SH group. The conductance of a wide variety of molecular junctions is studied theoretically by using first-principles density functional theory (DFT) combined with the n...