Structure of gold monoatomic wires connected to two electrodes
| Autor: | A. Martín-Rodero, L. de la Vega, A. Levy Yeyati, Remi Zoubkoff, Andrés Saúl |
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| Přispěvatelé: | Centre de recherche de la matière condensée et des nanosciences (CRMCN), Université de la Méditerranée - Aix-Marseille 2-Université Paul Cézanne - Aix-Marseille 3-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2007 |
| Předmět: |
Monatomic gas
Materials science Condensed matter physics Nanowire 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials symbols.namesake Tight binding 0103 physical sciences Electrode symbols First principle Electrical and Electronic Engineering Total energy 010306 general physics 0210 nano-technology Hamiltonian (quantum mechanics) |
| Zdroj: | Physica B: Condensed Matter Physica B: Condensed Matter, Elsevier, 2007, 398, pp.309 Physica B: Condensed Matter, 2007, 398, pp.309 |
| ISSN: | 0921-4526 1873-2135 |
| Popis: | In this work, we present calculations concerning the stability of infinite monoatomic Au wires and finite Au wires between electrodes. For the systems with the electrodes, that we represent by FCC slabs with (0 0 1) surfaces, the total energy calculations have been performed with a spd non-orthogonal tight-binding Hamiltonian. For the infinite wires, the calculations were also compared to semi-empirical and first principle ones. For the infinite wires and small enough inter-atomic distances, we find that a zig-zag structure is most stable than the linear one, in agreement with previous calculations. For the system between electrodes, one gets an almost concave or a symmetric broken edges structure depending on the inter-atomic distance. |
| Databáze: | OpenAIRE |
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