The electronic structure of metal− organic interfaces is of paramount importance for the
properties of organic electronic and single-molecule devices. Here, we use so-called orbital …

We investigate the molecular acceptors 3, 4, 9, 10-perylene-tetracarboxylic acid dianhydride
(PTCDA), 2, 3, 5, 6-tetrafluoro-7, 7, 8, 8-tetracyanoquinodimethane (F4TCNQ) and 4, 5, 9, 10 …

Molecular adsorption at organic/metal interfaces depends on a range of mechanisms:
covalent bonds, charge transfer, Pauli repulsion, and van der Waals (vdW) interactions …

Efficient charge transport in organic semiconductors and at their interfaces with electrodes is
crucial for the performance of organic molecule-based electronic devices. Band formation …

Hybrid functionals often exhibit a marked improvement over semi-local functionals in the
description of the electronic structure of organic materials. Because short-range hybrid …

Model donor–acceptor assemblies at metal–organic interfaces, namely, fluorinated copper-
phthalocyanines (F16CuPC) and pentacene (PEN) assemblies on the Au (111) surface …

What do energy level alignments at metal–organic interfaces reveal about the metal–
molecule bonding strength? Is it permissible to take vertical adsorption heights as indicators …

Understanding the binding mechanisms for aromatic molecules on transition-metal surfaces,
especially with defects such as vacancies, steps and kinks, is a major challenge in …

We present a comparative study, combining density functional theory with scanning
tunneling microscopy/spectroscopy, of two aromatic molecules bonded with a variable …

The formation of metalorganic hybrid interfaces is determined by the fine balance between
molecule-substrate and molecule-molecule interactions at the interface. Here, we report on …