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Systematic study of low energy geometries of copper nano-junctions exposed to water and to species that can result from dissociation of water
Firuz Demir, Kevin Dean, George Kirczenow
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as mol…
Inelastic Tunneling Spectroscopy of Gold-Thiol and Gold-Thiolate Interfaces in Molecular Junctions: The Role of Hydrogen
Firuz Demir, George Kirczenow
It is widely believed that when a molecule with thiol (S-H) end groups bridges a pair of gold electrodes, the S atoms bond to the gold and the thiol H atoms detach from the molecul…
Identification of the Atomic Scale Structures of the Gold-Thiol Interfaces of Molecular Nanowires by Inelastic Tunneling Spectroscopy
Firuz Demir, George Kirczenow
We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold el…
Identification of the Molecule-Metal Bonding Geometries of Molecular Nanowires
Firuz Demir, George Kirczenow
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively…