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Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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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 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, 522-530 p.
Keyword [en]
chain, dimer, bulk structures, electronic and magnetic properties, DFT, nanowires, generalized gradient approximation, magnetic-properties, atomic-structure, monatomic wires, gold wires, clusters, conductance, rh, surfaces, metals
URN: urn:nbn:se:kth:diva-17842DOI: 10.1016/j.commatsci.2007.12.018ISI: 000259422700013ScopusID: 2-s2.0-49349086597OAI: diva2:335887
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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