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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…
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…
First-principles calculations of work function tuning induced by different chemical terminations on Si(100) surface are presented and discussed. We find that the presence of halogen atoms (I, Br, Cl, and F) leads to an increase of the work…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
We demonstrate that an applied electric field causes piezoelectric distortion across single molecular monolayers of oligopeptides. We deposited self-assembled monolayers ~1.5 nm high onto smooth gold surfaces. These monolayers exhibit…
We have studied charge injection across the metal/organic semiconductor interface in bottom-contact poly(3-hexylthiophene) (P3HT) field-effect transistors, with Au source and drain electrodes modified by self-assembled monolayers (SAMs)…
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…
We have performed a density functional theory study of the possible layered geometries occurring after dehydrogenation of a self-assembled monolayer (SAM) of biphenyl-thiol molecules (BPTs) adsorbed on a Au(111), as it has been…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
The effective work-function of metal electrode is one of the major factors to determine the threshold voltage of metal/oxide/semiconductor junction. In this work, we demonstrate experimentally that the effective work-function of Aluminum…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
Phosphorus pentamer (cyclo-P5-) ions are unstable in nature but can be synthesized at the Ag(111) surface. Unlike monolayer black phosphorous, little is known about their electronic properties when in contact with metal electrodes, although…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
Fundamental interest for 2D electron gas (2DEG) systems has been recently renewed with the advent of 2D materials and their potential high-impact applications in optoelectronics. Here, we investigate a 2DEG created by the electron transfer…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
Microgels are soft colloidal particles constituted by cross-linked polymer networks with a high potential for applications. In particular, after adsorption at a fluid interface, interfacial tension provides two-dimensional (2D) confinement…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321) and Ag(321) is studied by Density Functional Theory calculations. We use the oPBE-vdW functional which includes van der Waals…