Nanowire Gold Chains: Formation Mechanisms and Conductance
H. Hakkinen, R. N. Barnett, A. G. Scherbakov, U. Landman
Abstract
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 2g0 and it drops sharply to 1g0 during the transformation to a single chain, exhibiting subsequently a 1g0 plateau extending over an elongation well above typical Au-Au distances.
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