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Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
Moscow Institute of Steel and Alloys.
Uppsala University.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Royal Institute of Technology, Stockholm.
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2008 (English)In: Computational materials science, ISSN 0927-0256, Vol. 43, no 3, 522-530 p.Article 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 Au 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
Institutionen för fysik, kemi och biologi , 2008. Vol. 43, no 3, 522-530 p.
Keyword [en]
Chain, Dimer, Bulk structures, Electronic and magnetic properties, DFT, Nanowires
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-11472DOI: 10.1016/j.commatsci.2007.12.018OAI: diva2:17903
Original publication: E.Yu. Zarechnaya, N.V. Skorodumova, S.I. Simak, B. Johansson and E.I. Isaev, Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt, 2008, Computational Materials Science, (43), 3, 522-530. Copyright: Elsevier B.V., from: 2008-04-03 Created: 2008-04-03 Last updated: 2011-02-24

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