Abstract.
We report the results of our first-principles studies of the interaction between an infinite monoatomic gold nanowire and a carbon-monoxide molecule. We show that the gold monoatomic nanowire is capable of absorbing the CO molecule at the distances of about 1.8 Å and forms a bond with the carbon atom. Further, we find that dissociation of the CO molecule as the source of gold nanowire contamination with carbon, which is widely discussed in literature as the possible reason for the striking stability of gold nanowires under stretching, is thermodynamically unfavored.
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Kochetov, A., Mikhaylushkin, A. Interaction of Au nanowires with impurities. Eur. Phys. J. B 61, 441–444 (2008). https://doi.org/10.1140/epjb/e2008-00106-1
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DOI: https://doi.org/10.1140/epjb/e2008-00106-1