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Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
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.
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2008 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 43, no 3, p. 522-530Article in journal (Refereed) Published
Abstract [en]

The binding and electronic properties of monoatomic nanowires, dimers and bulk structures of Cu, Ag, Au and Ni, Pd, Pt have been studied by the projector augmented-wave method (PAW) within the density functional theory (DFT) using the local density approximation (LDA) as well as generalized gradient approximation (GGA) in both Perdew-Wang (PW91) and Perdew-Burke-Ernzerhof (PBE) parameterizations. Our results show that the formation of atomic chains is not equally plausible for all the studied elements. In agreement with experimental observations Pt and An stand out as most likely elements to form monoatomic wires. Changes in the electronic structure and magnetic properties of metal chains at stretching are analyzed.

Place, publisher, year, edition, pages
2008. Vol. 43, no 3, p. 522-530
Keyword [en]
chain, dimer, bulk structures, electronic and magnetic properties, DFT, nanowires
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-107893DOI: 10.1016/j.commatsci.2007.12.018ISI: 000259422700013OAI: oai:DiVA.org:uu-107893DiVA, id: diva2:233453
Available from: 2009-09-01 Created: 2009-08-31 Last updated: 2017-12-13Bibliographically approved

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Skorodumova, Natalia V.Johansson, Börje

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