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dc.contributor.authorÇakır, D.en_US
dc.contributor.authorGülseren, O.en_US
dc.date.accessioned2016-02-08T09:51:30Z
dc.date.available2016-02-08T09:51:30Z
dc.date.issued2011en_US
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/21816
dc.description.abstractIn this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H 2, and O 2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave pseudopotential method based on density functional theory. The stability, energetics, mechanical, and electronic properties of the clean and contaminated Au, Ag, and Cu nanowires have been presented. We have observed that the interaction of H, C, or O atoms with the monatomic chains are much stronger than the one of H 2 or O 2 molecules. The atomic impurities can easily be incorporated into these nanowires; they form stable and strong bonds with these one-dimensional structures when they are inserted in or placed close to the nanowires. Moreover, the metal-atomic impurity bond is much stronger than the metal-metal bond. Upon elongation, the nanowires contaminated with atomic impurities usually break from the remote metal-metal bond. We have observed both metallic and semiconducting contaminated nanowires depending on the type of impurity, whereas all clean monatomic chains of Au, Cu, and Ag exhibit metallic behavior. Our findings indicate that the stability and the electronic properties of these monatomic chains can be tuned by using appropriate molecular or atomic additives. © 2011 American Physical Society.en_US
dc.language.isoEnglishen_US
dc.source.titlePhysical Review Ben_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.84.085450en_US
dc.titleEffect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowiresen_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage085450-1en_US
dc.citation.epage085450-10en_US
dc.citation.volumeNumber84en_US
dc.citation.issueNumber8en_US
dc.identifier.doi10.1103/PhysRevB.84.085450en_US
dc.publisherAmerican Physical Societyen_US
dc.identifier.eissn2469-9969


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