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Ab initio study of electronic and structural properties of gold nanowires with light-element impurities
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 23, 235440- p.Article in journal (Refereed) Published
Abstract [en]

Electronic, bonding, and structural properties of monatomic gold wires containing impurities of atomic hydrogen and carbon have been studied by means of the projector augmented-wave method within the generalized gradient approximation. We find that light impurities cause significant charge redistribution in monatomic gold wires altering bonding and affecting the wire structural properties. Light impurities can drastically promote the parity oscillations of conductance occurring already in pure gold wires, thus demonstrating how the electronic and structural characteristics of nanowires can be tuned by appropriate doping.

Place, publisher, year, edition, pages
2007. Vol. 75, no 23, 235440- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-144261DOI: 10.1103/PhysRevB.75.235440ISI: 000247624900145OAI: oai:DiVA.org:uu-144261DiVA: diva2:392886
Available from: 2011-01-28 Created: 2011-01-28 Last updated: 2012-03-29Bibliographically approved

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Skorodumova, Natalia V.Johansson, Börje
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