title: Loading of ionic compounds into metal-organic frameworks: a joint theoretical and experimental study for the case of La³⁺.
abstract: Crystalline, highly orientated surface-anchored MOF thin films, grown on Au substrates, were prepared using liquid-phase epitaxy (LPE). The successful loading of La(3+) ions into the Cu3(BTC)2 (HKUST-1) SURMOFs (surface-mounted metal-organic frameworks) was monitored using X-ray diffraction (XRD). Theoretical calculations using classical force-field based Monte Carlo simulations yield a structure with two La(3+) ions within the large Cu3(BTC)2 pores, in full agreement with experimental results on the composition of these films and the relative intensities of the XRD peaks. Implications of these findings for using MOF thin films for electronic applications are briefly discussed.
authors.affiliation: Karlsruhe Institute of Technology, Institute of Functional Interfaces (IFG), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany. christof.Woell@kit.edu.
authors.forename: Wei
authors.initials: W
authors.lastname: Guo
authors.forename: Jinxuan
authors.initials: J
authors.lastname: Liu
authors.forename: Peter G
authors.initials: PG
authors.lastname: Weidler
authors.forename: Jianxi
authors.initials: J
authors.lastname: Liu
authors.forename: Tobias
authors.initials: T
authors.lastname: Neumann
authors.forename: Denis
authors.initials: D
authors.lastname: Danilov
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Wenzel
authors.forename: Claus
authors.initials: C
authors.lastname: Feldmann
authors.forename: Christof
authors.initials: C
authors.lastname: Wöll