Modelling energy level alignment at organic interfaces and density functional theory
A review of our theoretical understanding of the band alignment at organic interfaces is
presented with particular emphasis on the metal/organic (MO) case. The unified IDIS …
presented with particular emphasis on the metal/organic (MO) case. The unified IDIS …
Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods
An approximate method to calculate exchange-correlation contributions in the framework of
first-principles tight-binding molecular dynamics methods has been developed. In the …
first-principles tight-binding molecular dynamics methods has been developed. In the …
Dipole formation at metal/PTCDA interfaces: Role of the Charge Neutrality Level
The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic dianhydride) interface
barrier is analyzed using weak-chemisorption theory. The electronic structure of the …
barrier is analyzed using weak-chemisorption theory. The electronic structure of the …
Barrier formation at metal–organic interfaces: dipole formation and the charge neutrality level
The barrier formation for metal–organic semiconductor interfaces is analyzed within the
induced density of interface states (IDIS) model. Using weak chemisorption theory, we …
induced density of interface states (IDIS) model. Using weak chemisorption theory, we …
Encapsulation of organic molecules in carbon nanotubes: role of the van der Waals interactions
YJ Dappe - Journal of Physics D: Applied Physics, 2014 - iopscience.iop.org
Carbon nanotubes are fascinating nano-objects not only from a fundamental point of view
but also with respect to their remarkable properties, holding great potential in new materials …
but also with respect to their remarkable properties, holding great potential in new materials …
Optimized atomic-like orbitals for first-principles tight-binding molecular dynamics
We analyze the optimization of atomic-like minimal basis sets for the hydrocarbons and for
materials made up only of C atoms, eg C-nanotubes. In our approach the optimized …
materials made up only of C atoms, eg C-nanotubes. In our approach the optimized …
Weak chemical interaction and van der Waals forces between graphene layers: A combined density functional and intermolecular perturbation theory approach
The interaction between graphene layers is analyzed using a local orbital occupancy
approach and second-order perturbation theory. This perturbation theory yields the van der …
approach and second-order perturbation theory. This perturbation theory yields the van der …
Orbital-selective insulator-metal transition in under external pressure
MS Laad, L Craco, E Müller-Hartmann - Physical Review B—Condensed …, 2006 - APS
We present a detailed account of the physics of vanadium sesquioxide (V 2 O 3), a
benchmark system for studying correlation-induced metal-insulator transition (s). Based on a …
benchmark system for studying correlation-induced metal-insulator transition (s). Based on a …
Metal-insulator transition in rutile-based
MS Laad, L Craco, E Müller-Hartmann - Physical Review B—Condensed …, 2006 - APS
We present a detailed description for the metal-insulator transition in paramagnetic VO 2.
Based on recent experimental data we show the importance of multiorbital electron-electron …
Based on recent experimental data we show the importance of multiorbital electron-electron …
Intermolecular interaction in density functional theory: Application to carbon nanotubes and fullerenes
A theoretical study of weak interactions in graphitic materials such as carbon nanotubes
(CNTs), fullerenes, and graphene is presented here. Based on a localized orbital density …
(CNTs), fullerenes, and graphene is presented here. Based on a localized orbital density …