Phys. Rev. B 72, 125421 (2005) [4 pages]Effect of alkali-metal adsorption on the conductance of a molecular deviceReceived 31 May 2005; published 14 September 2005 We show by first-principles density functional calculations that the adsorption of potassium on the platinum electrodes of a benzene dithiolate molecular wire junction will modify the energy-level alignments of the device. But near the Fermi energy, the energy levels, which correspond to sulfur orbitals, are quite inert to the work function change of the electrode due to a strong terminal atom/metal bonding. Our results demonstrate unambiguously that while the coadsorption of potassium on the electrodes may influence the conductance of a molecular device, it cannot change the conductance in a drastic way as the transmission peak near the Fermi level shifts only slightly with the introduction of potassium atoms. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.72.125421
DOI:
10.1103/PhysRevB.72.125421
PACS:
73.63.Nm, 68.43.Bc
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