Search results for "FUNCTIONAL"
showing 10 items of 4822 documents
Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations
2018
The interaction of CO with graphene was studied at different theoretical levels. Quantum-mechanical calculations on finite graphene models with the use of coronene for coupled cluster calculations and circumcoronene for B97D calculations showed that there was no preferential site for adsorption and that the most important factor was the orientation of CO relative to graphene. The parallel orientation was preferred, with binding energies around 9 kJ mol-1 at the CCSD(T) and B97D levels, which was in good agreement with experimental findings. From a large number of CO-circumcoronene and CO-CO interactions, computed at different distances and randomly generated orientations, parameters were fi…
Density functional study of gold atoms and clusters on a graphite (0001) surface with defects
2006
Adsorption of gold atoms and clusters $(N=6)$ on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three grouped nitrogen atoms, and a substitutional doping by N or B. Results for Au and ${\mathrm{Au}}_{6}$ indicate that the surface vacancy can form chemical bonds with Au as the three nearby carbons align their dangling bonds towards the gold particle (binding energy 2.4--$2.6\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$). A similar chemically saturated holelike construction with three pyridinic N atoms resul…
First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study
2011
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution and migration for adsorbed atomic and molecular oxygen on defect-free SrTiO3(001) surfaces (both SrO- and TiO2-terminated), which serves as a prototype for many ABO3-type perovskites. Both methods predict substantial binding energies for atomic O adsorption at the bridge position between the oxygen surface ions and an adjacent metal ion. A strong chemisorption is caused by formation of a surface molecular peroxide ion. In contrast, the neutral molecular …
A comparative study of Ag and Cu adhesion on an MgO(001) surface
2004
Abstract Ab initio calculations were performed on 2D slab models of copper and silver adhesion on a perfect MgO(001) surface using density functional theory (DFT) combined with the localized atomic wave functions, as implemented in both CRYSTAL-98 and CRYSTAL-03 computer codes. To clarify the nature of the interfacial bonding, we consider slab models of the Ag/MgO(001) and Cu/MgO(001) interfaces with six different substrate coverages, varied from 1 4 monolayer (ML) up to 2 ML. The dependence of several key interface properties on the substrate coverage is analyzed. For all coverages, the most favorable sites for the adsorption of metal atoms are found to be above the surface O 2− ions, wher…
Physical Fundamentals of Biomaterials Surface Electrical Functionalization
2020
This article is focusing on electrical functionalization of biomaterial&rsquo
Biopolymer-Targeted Adsorption onto Halloysite Nanotubes in Aqueous Media.
2017
Studies on the adsorption of biopolymers onto halloysite nanotubes (HNTs) in water were conducted. Three polymers with different charges-anionic (pectin), neutral (hydroxypropyl cellulose), and cationic (chitosan)-were chosen. The thermodynamic parameters for the adsorption of polymers onto the HNT surface were determined by isothermal titration calorimetry (ITC). The experimental data were interpreted based on a Langmuir adsorption model. The standard variations in free energy, enthalpy, and entropy of the process were obtained and discussed. Turbidimetry was used to evaluate the stability of functionalized nanoparticles in water. The ζ-potential clarified the surface charge properties of …
Impact of anionic system modification on the desired properties for CuGa(S1−Se )2 solid solutions
2021
Abstract One of promising directions of the modern solar cells’ development is related to the use of the ternary chalcopyrite crystals (CuInS2, CuGaS2 etc.) and their solid solutions as efficient light absorbing layers. Unfortunately, so far there is no systematic research linking chemical composition to useful properties allowing their optimization to increase the efficiency of solar cells. Therefore, we report the results of the detailed theoretical studies of the structural, electronic, and optical properties for the series of CuGa(S1−xSex)2 solid solutions (x = 0, 0.25, 0.5, 0.75, 1) in the framework of the density functional theory. For this purpose, crystal structures are analyzed wit…
Preparation of three-layered porous PLA/PEG scaffold: relationship between morphology, mechanical behavior and cell permeability.
2015
Interface tissue engineering (ITE) is used to repair or regenerate interface living tissue such as for instance bone and cartilage. This kind of tissues present natural different properties from a biological and mechanical point of view. With the aim to imitating the natural gradient occurring in the bone-cartilage tissue, several technologies and methods have been proposed over recent years in order to develop polymeric functionally graded scaffolds (FGS). In this study three-layered scaffolds with a pore size gradient were developed by melt mixing polylactic acid (PLA) and two water-soluble porogen agents: sodium chloride (NaCl) and polyethylene glycol (PEG). Pore dimensions were controll…
11B-MAS NMR approach to the boron adsorption mechanism on a glucose-functionalised mesoporous silica matrix
2018
[EN] Boron chemistry has raised much interest because, despite the difference between necessities and toxicity being very narrow, it is still widely used in industrial processes. In a previous work we reported an adsorbent for boron extraction from water by the functionalisation of a UVM-7 mesoporous silica matrix with gluconamide moieties. The ability of this material to adsorb boron is based on its well-known affinity for coordinating the cis-diols present in attached saccharide. Although much research on the formation of boron esters with sugars and sugar derivatives in solution has been done, very few reports have dealt with the adsorption mechanism of boron onto functionalised material…
Structural and Mössbauer study of (Sb0.70Te0.30)100-x Snx alloys with x = 0, 2.5, 5.0 and 7.5
2019
(Sb 0.70 Te 0.30 ) 100-x Sn x alloys (with x = 0, 2.5, 5.0 and 7.5 at. %)have been synthesized and characterized in order to determine the crystalline structure and properties of materials obtained upon solidification and to extract information about the location of the Sn atom in the Sb-Te matrix. Powder X-ray diffraction (XRD)has been used to determine the crystalline structure, whereas Mössbauer spectroscopy has been utilized to determine the localization and the local structure of the Sn atom in the Sb-Te matrix through the hyperfine interactions of the 119 Sn probe with its environment. We found that Sb 70 Te 30 crystallizes in a trigonal structure belonging to P-3m1 space group, while…