Electronic structure effects on stability and quantum conductance in 2D gold nanowires |
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Authors: | Vikas Kashid Vaishali Shah H G Salunke |
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Institution: | (1) Department of Physics, University of Pune, Pune, 411 007, India;(2) Interdisciplinary School of Scientific Computing, University of Pune, Pune, 411 007, India;(3) Technical Physics Division, Bhabha Atomic Research Center, Mumbai, 400 085, India; |
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Abstract: | In this study, 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 different possible structures have been considered. The nanowires with >2 rows of atoms exhibit
dimerization, similar to finite 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. |
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