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Abstract
We have investigated the stability and conductivity of unsupported, two dimensional
infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional
ribbon like nanowires, with 1-5 rows of gold atoms in the non-periodic direction and
with di?erent possible structures have been considered. The nanowires with > 2 rows
of atoms exhibit dimerization, similar to ?nite wires, along the non-periodic direction.
Our results show that in these zero thickness nanowires, the parallelogram motif is
the most stable. A comparison between parallelogram and rectangular shaped nanowires
of increasing width indicates that zero thickness (111) oriented wires have a higher
stability over (100). A detailed analysis of the electronic structure, reveals that
the (111) oriented structures show increased delocalization of s and p electrons in
addition to a stronger delocalization of the d electrons and hence are the most stable.
The density of states show that the nanowires are metallic and conducting except for
the double zigzag structure, which, is semiconducting. Conductance calculations show
transmission for a wide range of energies in all the stable nanowires with more than
two rows of atoms. The conductance channels are not purely s and have strong contributions
from the d levels and weak contributions from the p levels.