25 citations · 121 across the 10 of their papers we have counts for
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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…
Copper atomic contacts exposed to water molecules
Firuz Demir, Kevin Dean
Monatomic and molecular hydrogen and also oxygen, as well as water molecules and OH that are exposed to atomic copper in intimate contact have been studied theoretically using comp…
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…