Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Danny E. P. Vanpoucke*, Jan W. Jaeken, Stijn De Baerdemacker, Kurt Lejaeghere, Veronique Van Speybroeck

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)1738-1748
Number of pages11
JournalBeilstein Journal of Nanotechnology
Volume5
DOIs
Publication statusPublished - 9 Oct 2014

Keywords

  • band structure
  • density functional theory (DFT)
  • low-dimensional electronics
  • metal-organic frameworks (MOFs)
  • MIL-47
  • GENERALIZED GRADIENT APPROXIMATION
  • EXTENDING HIRSHFELD-I
  • STRUCTURAL TRANSITIONS
  • MOLECULAR-DYNAMICS
  • NEUTRON-SCATTERING
  • QUANTUM CHAINS
  • XYLENE ISOMERS
  • ADSORPTION
  • WAVE
  • CO2

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