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