title: Atomic and electronic properties of quasi-one-dimensional MOS2nanowires.
abstract: The structural, electronic and magnetic properties of quasi-one-dimensional MoS2nanowires, passivated by extra sulfur, have been determined usingab initiodensity-functional theory. The nanostructures were simulated using several different models based on experimental electron microscopy images. It is found that independently of the geometrical details and the coverage of extra sulfur at the Mo-edge, quasi-one-dimensional metallic states are predominant in all the low-energy model structures despite their reduced dimensionality. These metallic states are localized mainly at the edges. However, the electronic and magnetic character of the NWs does not depend only on the S saturation but also on the symmetry configuration of the S edge atoms. Our results show that for the same S saturation the magnetization can be decreased by increasing the pairing of the S and Mo edge atoms. In spite of the observed pairing of S dimers at the Mo-edge, the nanowires do not experience a Peierls-like metal-insulator transition.
authors.affiliation: Department of Physics and Astronomy, The University of Texas at San Antonio, One UTSA Circle, San Antonio, TX 78249-0697, USA.
authors.forename: Lucas Fernandez
authors.initials: LF
authors.lastname: Seivane
authors.affiliation: Department of Physics and Astronomy, The University of Texas at San Antonio, One UTSA Circle, San Antonio, TX 78249-0697, USA.
authors.forename: Hector
authors.initials: H
authors.lastname: Barron
authors.affiliation: Laboratoire des Solides Irradiés,École Polytechnique, CNRS, CEA-DSM, 91128 Palaiseau, France. ; European Theoretical Spectroscopy Facility (ETSF).
authors.forename: Silvana
authors.initials: S
authors.lastname: Botti
authors.affiliation: LPMCN, Université Claude Bernard Lyon I and CNRS, 69622 Villeurbanne, France. ; European Theoretical Spectroscopy Facility (ETSF).
authors.forename: Miguel Alexandre Lopes
authors.initials: MA
authors.lastname: Marques
authors.affiliation: Departamento de Física de Materiales, Facultad de Ciencias Químicas, UPV/EHU, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, San Sebastián, Spain.
authors.forename: Angel
authors.initials: A
authors.lastname: Rubio
authors.affiliation: Department of Physics and Astronomy, The University of Texas at San Antonio, One UTSA Circle, San Antonio, TX 78249-0697, USA.
authors.forename: Xóchitl
authors.initials: X
authors.lastname: López-Lozano
keywords: catalytic; nanostructure; simulation