Related papers: Changes in adsorption heights upon self-assembly o…
We have experimentally determined the lateral registry and geometric structure of free-base porphine (2H-P) and copper-metalated porphine (Cu-P) adsorbed on Cu(111), by means of energy-scanned photoelectron diffraction (PhD), and compared…
The moir\'e superstructure of graphene grown on metals can drive the assembly of molecular architectures, as iron-phthalocyanine (FePc) molecules, allowing for the production of artificial molecular configurations. A detailed analysis of…
We theoretically investigate optical absorption of molecules embedded nearby metallic antennas by using discrete dipole approximation method. It is found that the spectral peak of the absorption is shifted due to the radiation-induced…
There is considerable evidence that the highest $T_c$ obtainable in a copper-oxide plane is limitted by the competition between two effects: On the one hand, as the concentration of doped-holes, $ x$, is increased, the pairing scale, which…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calculations based on density-functional theory (DFT). We…
We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of Au, Ag, Al, Mg and Ca surfaces upon adsorption of a monolayer…
The induction of unconventional superconductivity by twisting two layers of graphene a small angle was groundbreaking1, and since then has attracted widespread attention to novel phenomena caused by lattice or angle mismatch between…
Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of organic molecules. We identify the contributions to these…
The interaction between a flexible polymer in good solvent and smaller associating solute molecules such as amphiphiles (surfactants) is considered theoretically. Attractive correlations, induced in the polymer because of the interaction,…
Absorption profile of a four-level ladder atomic system interacting with three driving fields is studied perturbatively and analytical results are presented. Numerical results where the driving field strengths are treated upto all orders…
Well-ordered organic molecular layers on oxide surfaces are key for organic electronics. Using a combination of scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) we probe the structures of copper…
The adsorption geometry of perfluorinated copper-phthalocyanine molecules (F_{16}CuPc) on Cu(111) and Ag(111) is studied using X-ray standing waves. A detailed, element-specific analysis taking into account non-dipolar corrections to the…
We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the…
We suggest that the high temperature superconductivity in cuprate compounds may emerge due to interaction between copper-oxygen layers mediated by in-plane plasmons. The strength of the interaction is determined by the c-axis geometry and…
The interface between the tetrathiafulvalene / tetracyanoquinodimethane (TTFTCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the…
In a world where capture and separation processes represent above 10% of global energy consumption, novel porous materials, such as Metal-Organic Frameworks (MOFs) used in adsorption-based processes are a promising alternative to dethrone…
We present the growth morphology, the long range ordering, and the evolution of the valence band electronic states of ultra-thin films of copper phthalocyanine (CuPc) deposited on the Au(110)-(1x2) reconstructed surface, as a function of…
The design of low dimensional materials through surface assisted self-assembly requires a better understanding of the factors that limit and control surface diffusion. We reveal how substrate surface defects hinder the mobility of…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…