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

Chemically tunable properties of graphene covered simultaneously with hydroxyl and epoxy groups

I. Guilhon, F. Bechstedt, S. Botti, M. Marques, L. Teles

The Journal of Physical Chemistry C, 121, 27603–27611, (2017)

DOI: 10.1021/acs.jpcc.7b09513

Download: BibTEX

We investigate the chemically tunable properties of understoichiometric graphene oxide as a function of the growth temperature and the amount of hydroxyl and epoxy groups adsorbed on graphene. The structural disorder is modeled within a statistical approach based on a cluster expansion. A set of 308 cluster symmetry classes is investigated with ab initio calculations based on density functional theory. A complete scenario of energetics and phase stability is developed, yielding insight into the structure and electronic properties of graphene oxide. Our results show that the tendency to agglomeration of oxygen-containing groups is independent of their relative proportion and indicate the favorable formation of a unique oxygen-rich phase with both groups. Structural and electronic properties are predicted for the whole range of chemical compositions. The optical properties of oxygen-rich phases are also discussed in detail for different growth conditions.

back
{"type":"article", "name":"i.guilhon201712", "author":"I. Guilhon and F. Bechstedt and S. Botti and M. Marques and L. Teles", "title":"Chemically tunable properties of graphene covered simultaneously with hydroxyl and epoxy groups", "journal":"The Journal of Physical Chemistry C", "volume":"121", "OPTnumber":"49", "OPTmonth":"12", "year":"2017", "OPTpages":"27603–27611", "OPTnote":"", "OPTkey":"", "DOI":"10.1021/acs.jpcc.7b09513"}
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