Search results for "monolayer"
showing 10 items of 584 documents
Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect MgO(001) surface
2005
Controlled growth of thin metallic films on oxide substrates is important for numerous micro-and nanoelectronic applications. Our ab initio study is devoted to the periodic slab simulations for a series of ordered 2D Cu superlattices on the regular MgO(001) substrate. Submonolayer and monolayer substrate Cu coverages were calculated using the DFT-GGA method, as implemented into the CRYSTAL-98 code. The results of ab initio calculations have been combined with thermodynamic theory which allows us to predict the growth mode of ultra-thin metal films (spinodal decomposition vs. nucleation-and-growth regime) as a function of the metal coverage and the temperature, and to estimate the metal dens…
First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces
2015
Abstract Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO 3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO 2 - and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO 2 surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monol…
Monolayers and Langmuir-Blodgett Multilayers of Discotic Liquid Crystals?
2008
The field of monolayer and multilayer films of discotic LCs is at its very beginning. The scope and limitations of this preparation method have not yet been explored, and little is known about the structures obtainable. However, the potential access to extraordinary, ordered thin films is fascinating, and will stimulate research in the future.
Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide
2018
Abstract Novel 2D materials, e.g., graphene oxide (GO), are attractive building blocks in the design of advanced materials due to their reactive chemistry, which can enhance interfacial interactions while providing good in-plane mechanical properties. Recent studies have hypothesized that the randomly distributed two-phase microstructure of GO, which arises due to its oxidized chemistry, leads to differences in nano- vs meso‑scale mechanical responses. However, this effect has not been carefully studied using molecular dynamics due to computational limitations. Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO …
Influence of charge transfer doping on the morphologies of C60islands on hydrogenated diamond C(100)-(2×1)
2012
The adsorption and island formation of C${}_{60}$ fullerenes on the hydrogenated C(100)-($2\ifmmode\times\else\texttimes\fi{}1$):H diamond surface is studied using high-resolution noncontact atomic force microscopy in ultrahigh vacuum. At room temperature, C${}_{60}$ fullerene molecules assemble into monolayer islands, exhibiting a hexagonally close-packed internal structure. Dewetting is observed when raising the substrate temperature above approximately 505 K, resulting in two-layer high islands. In contrast to the monolayer islands, these double-layer islands form extended wetting layers. This peculiar behavior is explained by an increased molecule-substrate binding energy in the case of…
Second-layer induced island morphologies in thin-film growth of fullerenes.
2011
Deposition of fullerenes on the CaF(2)(111) surface yields peculiar island morphologies with close similarities to previous findings for (100) surfaces of other ionic crystals. By means of noncontact atomic force microscopy we find a smooth transition from compact, triangular islands to branched hexagonal islands upon lowering the temperature. While triangular islands are two monolayers high, hexagonal islands have a base of one monolayer and exhibit a complicated structure with a second-layer outer rim and trenches oriented towards the interior. By developing a kinetic growth model we unravel the microscopic mechanisms of the structure formation.
Modelling of a recirculating photocatalytic microreactor implementing mesoporous N-TiO2 modified with graphene
2020
Abstract The use of microreactors in (photo)catalytic processes offers new possibilities for studying and optimizing many mass and photon transfer limited reactions. In this study, we propose a scalable computational fluid dynamics (CFD) model for the prediction of photocatalytic degradation of a model pollutant (4-nitrophenol) using immobilized N-doped TiO2 grown over reduced graphene oxide (N-TiO2/rGO) in a photocatalytic microreactor working in continuous flow-recirculation mode. The mode of operation used in this study allows the reduction of mass transfer limitations inherent to heterogeneous photocatalytic reactions taking place on immobilized catalysts. A CFD model was developed for …
Structural Relationships between Floating and Deposited Monolayers of Docosanoic Acid
1991
Floating docosanoic acid (behenic acid) monolayers in the SmI and SmH phase were deposited with the Langmuir-Blodgett technique onto thin polymethylmethacrylate (PMMA) and Formvar substrates and investigated by electron diffraction. The molecular packing of the monolayers on the substrates vary from those on the water surface and are different for different substrates. On PMMA four phases (H, SmB, SmI, SmL) have been identified, depending on the deposition conditions. While SmB and SmI are known for docosanoic acid on the water surface, H and SmL have only been unequivocally observed in other substances or on other subphases. The monolayer structure on Formvar was identical under all deposi…
Ultra-thin film sensors based on porphyrin-5-ylphosphonate diesters for selective and sensitive dual-channel optical detection of mercury(II) ions
2020
International audience; Reusable dual-channel optical sensors for Hg2+ ions were prepared by Langmuir-Schaefer (LS) method from amphiphilic (trans-A2)BC-type porphyrins functionalized at meso-positions of the tetrapyrrolic macrocycle by sterically demanding diethoxyphosphoryl and mesityl groups as well as electron donating RO, RS or RNH substituents (R = n-C8H17). These three novel amphiphilic porphyrin derivatives were synthesized in good yields and their floating films at the air⎯water interface were investigated. In these monolayers, porphyrin molecules display a slipped stack-of-card orientation, but their strong π stacking is prohibited by bulky diethoxyphosphoryl and mesityl groups. T…
The commensurate-incommensurate transition of hydrogen monolayers physisorbed on graphite
1987
We present a neutron diffraction study of the commensurate-incommensurate (C-IC) transition of hydrogen monolayers physisorbed on the basal planes of exfoliated graphite. It is shown that the solid intermediate phase detected by specific-heat measurements can be described in terms of a striped domain-wall phase with superheavy walls. Comparison with simple models with fixed domain sizes is made. The results are in agreement with recent LEED experiments of Cui and Fain and provide an experimental realization of C-IC transition theories.