12 research outputs found

    Stability of gold nanowires at large Au-Au separations

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    The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the experimentally observed structures, which would be unstable in pure gold wires. The enhanced cohesion is due to the partial charge transfer from gold to the light atoms. This finding should resolve a long-standing controversy between theoretical predictions and experimental observations.Comment: 7 pages, 3 figure

    Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

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    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.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. http://dx.doi.org/10.1016/j.commatsci.2007.12.018 Copyright: Elsevier B.V., http://www.elsevier.com

    Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

    No full text
    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.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. http://dx.doi.org/10.1016/j.commatsci.2007.12.018 Copyright: Elsevier B.V., http://www.elsevier.com

    Band gap modifications of two-dimensional defected MoS2

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