相关论文: Long-Range Surface-Assisted Molecule-Molecule Hybr…
Underlying the rapidly increasing photovoltaic efficiency and stability of metal halide perovskites (MHPs) is the advance in the understanding of the microstructure of polycrystalline MHP thin film. Over the past decade, intense efforts…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
Effects of coupling between a molecular exciton and a surface plasmon (exciton-plasmon coupling) on the luminescence properties of the molecule and the surface plasmons are investigated using the nonequilibrium Green's function method.…
The collective structure of atomic nuclei intermediate between spherical and quadrupole deformed structure presents challenges to theoretical understanding. However, models have recently been proposed in terms of potentials which are soft…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
In the field of molecular electronics thin films of molecules adsorbed on insulating surfaces are used as the functional building blocks of electronic devices. A control of the structural and electronic properties of the thin films is…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…
Graphene has shown great application opportunities in future nanoelectronic devices due to its outstanding electronic properties. Moreover, its impressive optical properties have been attracting the interest of researchers, and, recently,…
Under the local plasmonic excitation, the Raman images of a single molecule can now reach sub-nanometer resolution. We report here a theoretical description of the interaction between a molecule and a highly confined plasmonic field. It is…
Plasmonic excitations such as surface-plasmon-polaritons (SPPs) and graphene-plasmons (GPs), carry large momenta and are thus able to confine electromagnetic fields to small dimensions. This property makes them ideal platforms for…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
Metal-organic molecular adsorbates on metallic surfaces offer the potential to both generate materials for future (spin-)electronics applications as well as a better fundamental understanding of molecule-substrate interaction, provided that…
Surface state localization and hybridization on B, Mg, and Li terminated MgB_2(0001) surfaces are studied within density functional theory (DFT). For the B terminated surface we find a low energy B {\sigma}_1 surface state, a spz surface…
The natural-heterostructure concept realized in delafossites highlights these layered oxides. While metallic, band- or Mott-insulating character may be associated with individual layers, inter-layer coupling still plays a decisive role. We…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
Molecules intercalating two-dimensional (2D) materials form complex structures that have been mostly characterized by spatially averaged techniques. Here we use aberration-corrected scanning transmission electron microscopy and…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…