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.
@article{arxiv.cond-mat/0009154,
title = {Nanowire Gold Chains: Formation Mechanisms and Conductance},
author = {H. Hakkinen and R. N. Barnett and A. G. Scherbakov and U. Landman},
journal= {arXiv preprint arXiv:cond-mat/0009154},
year = {2007}
}
Comments
RevTex, 2 figures, letter in J. Phys. Chem. B., in print (2000)