相关论文: A scale-bridging modeling approach for anisotropic…
We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on the inorganic ZnO $\left(10\overline{1}0\right)$ surface by means of all-atom molecular dynamics computer simulations. We…
Using kinetic Monte Carlo simulations, we show that molecular morphologies found in non-equilibrium growth can be strongly different from those at equilibrium. We study the prototypical hybrid inorganic-organic system 6P on ZnO(10-10)…
We study the physisorption of organic oligomers on the ZnO($10\bar{1}0$) surface using first-principles density-functional theory and non-empirical embedding methods. We find that both in-plane location and orientation of the molecules are…
The performance of an organic-semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. While an organic multilayer eventually adopts the crystal structure of the organic…
By combining complementary optical techniques, photoluminescence and time-resolved excited state absorption, we achieve a comprehensive picture of the relaxation processes in the organic/inorganic hybrid system SP6/ZnO. We identify two…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
We investigate the structure of mixed thin films composed of pentacene (PEN) and diindenoperylene (DIP) using X-ray reflectivity and grazing incidence X-ray diffraction. For equimolar mixtures we observe vanishing in-plane order coexisting…
We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…
We consider a Hubbard-Anderson model which describes localized orbitals in five different sites hybridized both among themselves and with a continuum of extended states. A square planar geometry with an atom at the center is used to…
The system with externally polarized dipole molecules at half-filling moving along a one-dimensional zig-zag chain is studied theoretically, including the ground-state phase diagram. The dipoles are oriented in-plane. Together with the…
We study the influence of polarity on the binding and diffusion of single conjugated organic molecules on the inorganic (10-10) zinc oxide surface by means of all-atom molecular dynamics simulations at room temperature and above. In…
We consider layered decorated honeycomb lattices at two-thirds filling, as realized in some trinuclear organometallic complexes. Localized $S=1$ moments with a single-spin anisotropy emerge from the interplay of Coulomb repulsion and spin…
The contrast obtained in scanning tunneling microscopy (STM) and atomic force microscopy (AFM) images is determined by the tip termination and symmetry. Functionalizing the tip with a single metal atom, CO molecule or organic species has…
This study presents a comprehensive investigation of hybrid interfaces formed by monolayer MoS$_2$ coupled with the organic molecules perylene (P), perylene diimide (PDI), and perylene orange (PO). Using density functional theory, we…
Roughness and orientational order in thin films of anisotropic particles are investigated using kinetic Monte Carlo simulations on a cubic lattice. Anisotropic next-neighbor interactions between the lattice particles were chosen to mimic…
A model for ionic and electronic grain boundary transport through thin films, scales or membranes with columnar grain structure is introduced. The grain structure is idealized as a lattice of identical hexagonal cells - a honeycomb pattern.…
The arrangement of plasmonic nanoparticles in a non-symmetrical environment can feature the far-field and/or near-field interactions depending on the distance between the objects. In this work, we study the hybridization of three intrinsic…
Metal-organic hybrid structures have been demonstrated a versatile platform to study primary aspects of light-matter interaction by means of emerging states comprising excitonic and plasmonic properties. Here we are studying the wave-vector…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…