Molecular topology and the surface chemical bond: alternant versus nonalternant aromatic systems as functional structural elements
The interaction of carbon-based aromatic molecules and nanostructures with metals can
strongly depend on the topology of their π-electron systems. This is shown with a model …
strongly depend on the topology of their π-electron systems. This is shown with a model …
Binding energies of benzene on coinage metal surfaces: Equal stability on different metals
Interfaces between organic molecules and inorganic solids adapt a prominent role in
fundamental science, catalysis, molecular sensors, and molecular electronics. The …
fundamental science, catalysis, molecular sensors, and molecular electronics. The …
Quantitative prediction of molecular adsorption: structure and binding of benzene on coinage metals
Interfaces between organic molecules and solid surfaces play a prominent role in
heterogeneous catalysis, molecular sensors and switches, light-emitting diodes, and …
heterogeneous catalysis, molecular sensors and switches, light-emitting diodes, and …
Energy ordering of molecular orbitals
P Puschnig, AD Boese, M Willenbockel… - The Journal of …, 2017 - ACS Publications
Orbitals are invaluable in providing a model of bonding in molecules or between molecules
and surfaces. Most present-day methods in computational chemistry begin by calculating the …
and surfaces. Most present-day methods in computational chemistry begin by calculating the …
Influence of molecular conformation on organic/metal interface energetics
Using ultraviolet photoemission spectroscopy (UPS), we show that the conformation of a
conjugated organic molecule can be changed significantly upon adsorption on a metal …
conjugated organic molecule can be changed significantly upon adsorption on a metal …
Vertical bonding distances impact organic-metal interface energetics
S Duhm, C Bürker, T Hosokai, A Gerlach - Electronic Processes in Organic …, 2015 - Springer
The X-ray standing wave (XSW) technique is ideally suited to measure element-specific
bonding distances of organic (sub) monolayers on metal single crystalline surfaces. These …
bonding distances of organic (sub) monolayers on metal single crystalline surfaces. These …
Coverage-dependent interactions at the organics–metal interface: Quinonoid zwitterions on Au (111)
S Simpson, DA Kunkel, J Hooper, J Nitz… - The Journal of …, 2013 - ACS Publications
The large intrinsic electric dipole of about 10 D of ap-benzoquinonemonoimine compound
from the class of N-alkyldiaminoresorcinone (or 4, 6-bisdialkylaminobenzene-1, 3-diones, ie …
from the class of N-alkyldiaminoresorcinone (or 4, 6-bisdialkylaminobenzene-1, 3-diones, ie …
Identifying Atomic-Level Correlation between Geometric and Electronic Structure at a Metal–Organic Interface
The interface of π-conjugated organic molecules with metal surfaces plays a crucial role in
determining the efficiency of organic-based electronic devices. Because the interface is …
determining the efficiency of organic-based electronic devices. Because the interface is …
Understanding structure and bonding of multilayered metal–organic nanostructures
For organic and hybrid electronic devices, the physicochemical properties of the contained
interfaces play a dominant role. To disentangle the various interactions occurring at such …
interfaces play a dominant role. To disentangle the various interactions occurring at such …
Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: <?format ?>-Conjugated Thiols on Gold
The energetics at the interfaces between metal and monolayers of covalently bound organic
molecules is studied theoretically. Despite the molecules under consideration displaying …
molecules is studied theoretically. Despite the molecules under consideration displaying …