Journal
PHYSICAL REVIEW LETTERS
Volume 90, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.90.036101
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Experimentally obtained atomically thin gold nanowires have presented exceedingly large Au-Au interatomic distances before they break. Since no theoretical calculations of pure gold nanowires have been able to produce such large distances, we have investigated, through ab initio calculations, how impurities could affect them. We have studied the effect of H, B, C, N, O, and S impurities on the nanowire electronic and structural properties, in particular how they affect the maximum Au-Au bond length. We find that the most likely candidates to explain the distances in the range of 3.6 Angstrom and 4.8 Angstromare H and S impurity atoms, respectively.
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