Nanowire Gold Chains: Formation Mechanisms and Conductance

Details Nanowire Gold Chains: Formation Mechanisms and Conductance Nanowire Gold Chains: Formation Mechanisms and Conductance

2000-09-11

arxiv.org/abs/cond-mat/0009154v1

Physics

Condensed Matter

Materials Science

RevTex, 2 figures, letter in J. Phys. Chem. B., in print (2000)

Scientific paper

Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire results first in formation of a bent-chain which transforms upon further elongation to a linear atomic chain exhibiting dimerized atomic configurations. These structures are stabilized by directional local bonding with spd-hybridization. The conductance of the initial double-stranded contact is close to 2g_0 and it drops sharply to 1g_0 during the transformation to a single chain, exhibiting subsequently a 1g_0 plateau extending over an elongation well above typical Au-Au distances.

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