Molecular Conductance: Chemical Trends of Anchoring Groups

Abstract

Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads through different anchoring atoms -- S, Se, and Te. The relaxed atomic structure of the contact, different lead orientations, and different adsorption sites are fully considered. We find that the molecule-lead coupling, electron transfer, and conductance all depend strongly on the adsorption site, lead orientation, and local contact atomic configuration. For flat contacts the conductance decreases as the atomic number of the anchoring atom increases, regardless of the adsorption site, lead orientation, or bias. For small bias this chemical trend is, however, dependent on the contact atomic configuration: an additional Au atom at the contact with the (111) lead changes the best anchoring atom from S to Se although for large bias the original chemical trend is recovered.

arXiv comment9 pages, 6 figures, 4 table

References in corpus (9)

• Density functional method for nonequilibrium electron transport
• Electron transmission through molecules and molecular interfaces
• Driving current through single organic molecules
• Electron transport through a metal-molecule-metal junction
• Controlled Fabrication of Metallic Electrodes with Atomic Separation
• Electrical transport through single-molecule junctions: from molecular orbitals to conduction channels
• Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches
• Microscopic study of electrical transport through individual molecules with metallic contacts: II. Effect of the interface structure
• End group effect on electrical transport through individual molecules: A microscopic study

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