Gold nanowires and their chemical modifications

Details Gold nanowires and their chemical modifications Gold nanowires and their chemical modifications

1999-09-28

arxiv.org/abs/cond-mat/9909405v1

J. Phys. Chem. B Vol. 103, 8814 (1999)

Physics

Condensed Matter

Materials Science

To appear as Letter in Oct 21,1999, issue of J. Phys. Chem. B. (RevTex, 4 gif figures)

Scientific paper

Equilibrium structure, local densities of states, and electronic transport in a gold nanowire made of a four-atom chain supported by two gold electrodes, which has been imaged recently by high-resolution electron microscopy, and chemical modification of the wire via the adsorption of a methylthiol molecule, are investigated with ab-initio local density functional simulations. In the bare wire at the imaged geometry the middle two atoms dimerize, and the structure is strongly modified by the adsorption of the molecule with an accompanying increase of the ballistic conductance through the wire.

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