2000/09/11 by H. Hakkinen, R. N. Barnett, Hakkinen, H. +5
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0009154
RevTex, 2 figures, letter in J. Phys. Chem. B., in print (2000)
arxiv created 2000/09/11 · arxiv updated 2009/11/30
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.