The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes

• Published in: The Journal of chemical physics Vol. 147; no. 5; pp. 054702 - 54706
• Main Authors: Wang, Minglang, Wang, Yongfeng, Sanvito, Stefano, Hou, Shimin
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 07.08.2017
• Subjects: Alkanes; Atomic structure; Backbone; Benzene; Bias; Bonding strength; Coupling (molecular); Density functional theory; Electrodes; Electron transport; Electronic devices; Gold; Hydrocarbons; Molecular orbitals; Physics; Resistance

The atomic structure and electronic transport properties of two types of molecular junctions, in which a series of saturated and conjugated molecules are symmetrically connected to gold electrodes through methylsulfide groups, are investigated using the non-equilibrium Green’s function formalism com...