相关论文: Towards targeted kinetic trapping of organic-inorg…
Despite the common expectation that conjugated organic molecules on metals tend to adsorb in a flat-lying wetting layer, several recent studies have found strong indications for coverage-dependent transitions to upright-standing phases,…
Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…
The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
The rapid development of modern energy applications drives an urgent need to enhance the dielectric strength of energy storage dielectrics for higher power density. Interface design is a promising strategy to regulate the crucial charge…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
Conventional phase-field models often drive solid-solid interfaces to coalesce when in close proximity. This feature limits their use for processes like diffusion bonding, where the interfaces might need to remain distinct under certain…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…
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…
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…
Biomolecular condensates organize biochemical processes by spatially concentrating molecules while allowing for dynamic exchange with their surroundings. However, transport across their interface can be strongly attenuated, leading to…
For multilayer structures, interfacial failure is one of the most important elements related to device reliability. For cohesive zone modelling, traction-separation relations represent the adhesive interactions across interfaces. However,…
This tutorial introduces the dynamics of charged particles in a radiofrequency trap in a very general manner to point out the differences between the dynamics in a quadrupole and in a multipole trap. When dense samples are trapped, the…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
An interface description and numerical simulations of model A kinetics are used for the first time to investigate the intra-surface kinetics of phase ordering on corrugated surfaces. Geometrical dynamical equations are derived for the…
We describe an approach to optically trapping small, chemically stable molecules at cryogenic temperatures by buffer-gas loading a deep optical dipole trap. The ~10 K trap depth will be produced by a tightly-focused, 1064-nm cavity capable…
We reveal peculiarities of the trapped (dark) mode excitation in a polarization-insensitive all-dielectric metasurface, whose unit super-cell is constructed by particularly arranging four cylindrical dielectric particles. Involving…
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…
Highly ordered epitaxial interfaces between organic semiconductors are considered as a promising avenue for enhancing the performance of organic electronic devices including solar cells, light emitting diodes, and transistors, thanks to…