First Principles Electronic Structure Study of Lanthanide-(III) complexes with pyridine-2,6-dicarboxamide on Au(111) substrate

ORAL

Abstract

Development of complex metallo-supramolecular has been heavily imbalanced towards transition metal-based systems, and there is a smaller sub-section made up of rare-earth-based assemblies that have been the focal point for some research groups. In particular, europium (III) and lanthanide (III) complexes have attracted attention due to their well-defined luminescence properties, including hypersensitivity to the coordination environment, narrow bandwidth and millisecond luminescence decay times. In this regard, motivated by experiments, we have performed density functional theory (DFT) calculations on [La(pcam)3]3+ deposited on the Au(111) surface to understand its electronic structure and charge transfer analysis between molecule and Au(111) substrate. Obtained DFT energy bandgap is ca. 3.8 eV, in agreement with the value ~3.5 eV obtained from STM experiments. Slight discrepancies in the energy bandgap might be due to the anion trapped with the molecule or might be due to an approximation in DFT. In this presentation, with the aid of different DFT methods, we will discuss the electronic structure and charge transfer analysis for both single and dimer [La(pcam)3]3+ molecules with and without trapped triflate counter anions, [CF3SO3]-1, on an Au(111) substrate based on Bader charge analysis.

*This work was supported by the U.S. Department of Energy, Office of Science, BES, Materials Science and Engineering Division.

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Presenters

  • Vijay R Singh

    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA
    • Department of Physics, University of Illinois at Chicago, Chicago, IL, 60607
    • Univ Illinois at Chicago & MSD, ANL
    • University of Illinois at Chicago
    • Chemical Engineering Department, University of Illinois at Chicago
    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA

Authors

  • Vijay R Singh

    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA
    • Department of Physics, University of Illinois at Chicago, Chicago, IL, 60607
    • Univ Illinois at Chicago & MSD, ANL
    • University of Illinois at Chicago
    • Chemical Engineering Department, University of Illinois at Chicago
    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA

  • Naveen Dandu

    • Materials Science Division, Argonne National Laboratory, Argonne, IL, USA, Joint Center for Energy Storage Research (JCESR), Argonne, IL, USA
    • Univ Illinois at Chicago & MSD, ANL

  • Larry A Curtiss

    • Materials Science Division, Argonne National Laboratory, Argonne, IL, USA, Joint Center for Energy Storage Research (JCESR), Argonne, IL, USA.
    • MSD, ANL
    • Argonne National Laboratory
    • Materials Science Division, Argonne National Laboratory

  • Saw W Hla

    • Nanoscale and Quantum Phenomena Institute, Physics & Astronomy Department, Ohio University, Athens, Ohio 45701, United States, Center for Nanoscale Materials, ANL, IL, USA
    • Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States
    • Ohio University
    • Ohio University and Argonne National Laboratory
    • Ohio University & Argonne National Laboratory

  • Anh T Ngo

    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA
    • Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA
    • University of Illinois in Chicago