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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…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
There are three fundamental physical processes that gives rise to the morphology of a surface: deposition, surface diffusion and desorption. The characteristics of the interfaces generated by the combination of deposition and surface…
Optimal characterization of the mechanical properties of both cells and their surrounding is an issue of major interest. Indeed, cell function and development are strongly influenced by external stimuli. Furthermore, a change in cell…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
One way to reduce the lattice thermal conductivity of solids is to induce additional phonon surface scattering through nanostructures. However, how phonons interact with boundaries, especially at the atomic level, is not well understood. In…
We use ab-initio electromagnetic simulations to investigate light absorption by rough surfaces in the context of the formation of laser-induced periodic surface structures. Our approach involves modeling a realistic rough surface using a…
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 shape of a liquid-air interface advancing on a heterogeneous surface was studied experimentally, together with the force induced by the pinning of the contact line to surface defects. Different surfaces were considered with circular…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
The adsorption of flexible and highly charged polyelectrolytes onto oppositely charged planar surfaces is investigated by means of Monte Carlo simulations. The effect of image forces stemming from the dielectric discontinuity at the…
The understanding of tribo- and electro-chemical phenomenons on the molecular level at a sliding interface is a field of growing interest. Fundamental chemical and physical insights of sliding surfaces are crucial for understanding wear at…
It is now well accepted that cellular responses to materials in a biological medium reflect greatly the adsorbed biomolecular layer, rather than the material itself. Here, we study by molecular dynamic simulations the competitive protein…
Surface effects on the electronic energy loss of charged particles entering a metal surface are investigated within linear-response theory, in the framework of time-dependent density functional theory. Interesting phenomena occur in the…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
The surface stress and the contact potential differences of elastically deformed faces of Al, Cu, Au, Ni, and Ti crystals are calculated within the modified stabilized jellium model using the self-consistent Kohn-Sham method. The obtained…
The preferential formation of one solid over the other, as it precipitates out from the melt at specific temperatures, is often explained by invoking a competition between thermodynamic and kinetic control. A quantitative theory, however,…