Skip to main content
Article
Structural Analysis and Electronic Properties of Negatively Charged TCNQ: 2D Networks of (TCNQ)2Mn Assembled on Cu(100)
Journal of Physical Chemistry C (2010)
  • X.Q. Shi, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China
  • Chensheng Lin, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China
  • C. Minot, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China
  • Tzu-Chun Tseng, Max Planck Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
  • Steven L. Tait, Max Planck Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
  • Nian Lin, Max Planck Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
  • R.Q. Zhang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China
  • Klaus Kern, Max Planck Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
  • J.I. Cerdá, Instituto de Ciencia de Materiales de Madrid, ICMM-CSIC, Cantoblanco, 28049 Madrid, Spain
  • M.A. Van Hove, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China
Abstract
A compound two-dimensional monolayer mixing Mn atoms and 7,7,8,8-tetracyanoquinodimethane (TCNQ) molecules was synthesized by supramolecular assembly on a Cu(100) surface under ultra-high-vacuum conditions. The interactions in the Mn(TCNQ)2 network and in the full system are analyzed from a molecular orbital perspective and in the light of scanning tunneling microscopy (STM) imaging and simulations. Structural, electronic and magnetic properties are studied in detail using density functional theory (DFT) calculations. In the absence of Cu and depending on the theoretical method used, the TCNQ species can be formally described as either dianions TCNQ2- interacting with Mn4+ cations according to ligand field theory (using GGA calculations) or, alternatively, as radical monoanions interacting with Mn2+ cations in a high spin state (using GGA+U calculations). In the complete system including a Cu substrate, whatever theoretical method is used, TCNQs appear as dianions interacting with both Mn2+ cations in a high spin state (d5) and charged copper surface atoms.
Disciplines
Publication Date
2010
DOI
10.1021/jp104954w
Citation Information
X.Q. Shi, Chensheng Lin, C. Minot, Tzu-Chun Tseng, et al.. "Structural Analysis and Electronic Properties of Negatively Charged TCNQ: 2D Networks of (TCNQ)2Mn Assembled on Cu(100)" Journal of Physical Chemistry C Vol. 114 Iss. 40 (2010) p. 17197 - 17204 ISSN: 19327455
Available at: http://works.bepress.com/mavanhove/95/