Nanowire Gold Chains: Formation Mechanisms and Conductance
Hakkinen, H. · Barnett, R. N. · Scherbakov, A. G. · Landman, U.
Original · EN
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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