Related papers: Surface nano-patterning through styrene adsorption…
We have calculated the surface stress induced on adsorption of c(2x2) overlayers of O and C, using first principles electronic structure calculations based on density functional theory within the local density approximation(LDA) and…
Surface interaction is extremely important to both fundamental research and practical application. Physisorption can induce shape and structural distortion (i.e. conformational changes) in macromolecular and biomolecular adsorbates, but…
We report on experimental evidence for the formation of a two dimensional Si/Au(110) surface alloy. In this study, we have used a combination of scanning tunneling microscopy, low energy electron diffraction, Auger electron spectroscopy and…
The grand canonical Monte Carlo method is employed to study the adsorption of Xe on a quasicrystalline Al-Ni-Co surface. The calculation uses a semiempirical gas-surface interaction, based on conventional combining rules and the usual…
Surface lattice resonance supported on plasmonic nanoparticle arrays enhances light-matter interactions for applications such as photoluminescence enhancement. The photoluminescence process is enhanced through confining light beyond the…
We study the swelling and shrinking behavior of core-shell microgels adsorbed on silicon wafers. In these systems, the core is made of cross-linked poly(N isopropylmethacrylamide) and the shell consists of cross linked poly(N-n…
High-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase, spectroscopy of adsorbed species on surfaces is…
Industrial and model polymer nanocomposites are often formulated with coating agents to improve polymer-nanoparticle (NP) compatibility. Here the localization of silane coating agents in styrene-butadiene nanocomposite is investigated…
The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali…
Halogen monolayer on a silicon surface is attracting active attention for applications in electronic device fabrication with individual impurities. To create a halogen mask for the impurities incorporation, it is desirable to be able to…
We study the vicinal surface of the restricted solid-on-solid model coupled with the Langmuir adsorbates which we regard as two-dimensional lattice gas without lateral interaction. The effect of the vapor pressure of the adsorbates in the…
We report the interaction between the silicene nanosheet (Si-NS) and volatile organic compounds (VOCs) released from the pear fruit (Pyrus communis) in ripened and over-ripened stages using density functional theory (DFT) technique. The…
The formation of graphene on the SiC(000-1) surface (the C-face of the {0001} surfaces) has been studied, utilizing both disilane and neon environments. In both cases, the interface between the graphene and the SiC is found to be different…
We study the adsorption of polymer chains on a fluctuating surface. Physical examples are provided by polymer adsorption at the rough interface between two non-miscible liquids, or on a membrane. In a mean-field approach, we find that the…
Absorption of Pt on the Ge(001) surface results in stable self-organized Pt nanowires, extending over some hundred nanometers. Based on band structure calculations within density functional theory and the generalized gradient approximation,…
We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…
This paper presents a study of the polymer-filler interfacial effects on filler dispersion and mechanical reinforcement in Polystyrene (PS) / silica nanocomposites by direct comparison of two model systems: un-grafted and PS-grafted silica…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…