Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires

L. Seivane, H. Barron, S. Botti, M. Lopes Marques, A. Rubio, X. López-Lozano

Journal of Materials Research, 28, 240–249, (2012)

DOI: 10.1557/jmr.2012.355

Download: BibTEX

The structural, electronic, and magnetic properties of quasi-one-dimensional MoS2nanowires (NWs), passivated by extra sulfur, have been determined using ab initio density functional theory. The nanostructures were simulated using several different models based on experimental electron microscopy images and theoretical literature. 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 NWs do not experience a Peierls-like metal–insulator transition.

back
{"type":"article", "name":"l.seivane201212", "author":"L. Seivane and H. Barron and S. Botti and M. Lopes Marques and A. Rubio and X. López-Lozano", "title":"Atomic and electronic properties of quasionedimensional MoS2 nanowires", "journal":"Journal of Materials Research", "volume":"28", "OPTnumber":"2", "OPTmonth":"12", "year":"2012", "OPTpages":"240–249", "OPTnote":"", "OPTkey":"", "DOI":"10.1557/jmr.2012.355"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N