12 research outputs found
Stability of gold nanowires at large Au-Au separations
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
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
International audienc
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
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