Menu
Director's Message and Videos

Director's Message and Videos

Welcome to our web site. Thr...

Take a look

Take a look

Scientific and Technical Ser...

Personnel

Personnel

  Personnel List

Jobs

Jobs

Available Positions

Prev Next
Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond Cloud Across a Halogen Bond-Mediated Phase Transition

Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond Cloud Across a Halogen Bond-Mediated Phase Transition

Cyprien Lemouchi, Hiroshi M. Yamamoto, Reizo Kato, Sergey Simonov, Leokadiya Zorina,Antonio Rodríguez-Fortea, Enric Canadell, Pawel Wzietek, Konstantinos Iliopoulos, Denis Gindre, Michael Chrysos, and Patrick Batail*.      Cryst. Growth Des., 2014, 14 (7), pp 3375–3383

Large Induced Interface Dipole Moments without Charge Transfer: Buckybowls on Metal Surfaces

  • Hits: 1934

Tobias Bauert, Laura Zoppi, Georg Koller, Alberto Garcia, Kim K. Baldridge*, and Karl-Heinz Ernst*;

J. Phys. Chem. Lett., 2011, 2 (21), pp 2805–2809


Charge carrier injection barriers at interfaces are crucial for the performance of organic electronic devices. In this respect, tuning the electronic interface potential or, in case of the metallic electrode, the work function for electronic level alignment is crucial. However, poor control over the interface structure and the work function of the combined materials is an obstacle for better device performance. Here we show that bowl-shaped molecules, based on buckminsterfullerene, induce very large interface dipole moments of up to 8.8 D on a copper surface. It is shown experimentally and theoretically that charge transfer between both components is negligible. The origin of the large dipole moments is revealed via dispersion-enabled density functional theory, displaying a strong rearrangement of charge in the metal underneath the molecular adsorbate.

Keywords:

organic electronics; work function; density functional theory; Pauli repulsion; UV photoelectron spectroscopy

More

Prev Next

Search

Organisation

Sc.&Technical Services

Scientific Highlights

Links of interest

pie2014

sts banner

logoeugris    mecgris    csicgris
bncbgris          uabgris        uabceigris      pruabgris