Search results for "rfa"
showing 10 items of 11106 documents
Structural Evolution of Atomically Precise Thiolated Bimetallic [Au12+nCu32(SR)30+n]4– (n = 0, 2, 4, 6) Nanoclusters
2014
A series of all-thiol stabilized bimetallic Au-Cu nanoclusters, [Au(12+n)Cu32(SR)(30+n)](4-) (n = 0, 2, 4, 6 and SR = SPhCF3), are successfully synthesized and characterized by X-ray single-crystal analysis and density functional theory (DFT) calculations. Each cluster consists of a Keplerate two-shell Au12@Cu20 core protected by (6 - n) units of Cu2(SR)5 and n units of Cu2Au(SR)6 (n = 0, 2, 4, 6) motifs on its surface. The size and structural evolution of the clusters is atomically controlled by the Au precursors and countercations used in the syntheses. The clusters exhibit similar optical absorption properties that are not dependent on the number of surface Cu2Au(SR)6 units. Although DFT…
Optical Properties of Monolayer-Protected Aluminum Clusters: Time-Dependent Density Functional Theory Study
2015
We examine the electronic and optical properties of experimentally known monolayer-protected aluminum clusters Al4(C5H5)4, Al50(C5Me5)12, and Al69(N(SiMe3)2)183– using time-dependent density functional theory. By comparing Al4(C5H5)4 and the theoretical Al4(N(SiMe3)2)4 cluster, we observe significant changes in the optical absorption spectra caused by different hybridization between metal core and ligands. Using these initial observations, we explain the calculated spectra of Al50(C5Me5)12 and Al69(N(SiMe3)2)183–. Al50(C5Me5)12 shows a structured spectrum with clear regions of low-intensity core-to-core transitions followed by high-intensity ligand-to-core transitions due to its high symmet…
The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18– Nanocluster
2015
We present a density functional theory (DFT) investigation on the role of the anchor atom and ligand on the structural, electronic, and optical properties of the anionic Au25(XR)18– nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)2Ph). Substituting the anchor atom with other group 16 elements induces subtle changes in the Au–Au and Au–X bond lengths and polarization of the covalent bond. The changes in the electronic structure based on substituting both the anchor and R groups are presented through careful analysis of the density of states and theoretical determined optical spectra. We give a detailed side-by-side comparison into the structural, electronic, and optical properties of Au25(X…
Choosing a study mode in blended learning
2012
Education providers aim to meet today's education requirements by employing, among other things, education technology solutions that increase flexibility. This has also happened with the master's level mathematical information technology degree directed to adults. In the degree program, lecture videos brought in together with face-to-face teaching provide good opportunities for flexible educational arrangements. Education with the help of videos can be arranged in such a way that students themselves will be able to choose their study mode in accordance with their needs. When students themselves can choose their study modes, many different ways to take advantage of the flexibility provided a…
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
2017
Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The expe…
Design of mobile phones for older adults : An empirical analysis of design guidelines and checklists for feature phones and smartphones
2017
Design guidelines and checklists are suggested as a useful tool in the development and evaluation of interface design of mobile phones for older adults. Given the intense evolution of mobile phone design, understanding how the design guidelines and checklists have taken into account the advances in mobile phone usability for older adults is important for their correct application and future development. Thus, this study explores the usability dimensions of mobile phone design for older adults and the related changes in terms of time and the type of device (feature phones vs. smartphones) based on an expert coding of the eight mobile phone design guidelines and checklists for older adults pu…
High-Performance Lead-Acid Batteries Enabled by Pb and PbO2 Nanostructured Electrodes: Effect of Operating Temperature
2021
Lead-acid batteries are now widely used for energy storage, as result of an established and reliable technology. In the last decade, several studies have been carried out to improve the performance of this type of batteries, with the main objective to replace the conventional plates with innovative electrodes with improved stability, increased capacity and a larger active surface. Such studies ultimately aim to improve the kinetics of electrochemical conversion reactions at the electrode-solution interface and to guarantee a good electrical continuity during the repeated charge/discharge cycles. To achieve these objectives, our contribution focuses on the employment of nanostructured electr…
Effect of NaOH Treatment on Properties of Phoenix Sp. Fiber
2016
The aim of this paper is to investigate the effect of an alkali treatment on physical, chemical, mechanical, and morphological properties of Phoenix Sp. fibers. The use of natural fibers as reinforcement in polymer composites requires a deep investigation to understand their behavior and which treatment is more appropriate to improve the quality of the untreated material. For this reason, fibers were extracted from the petioles of the Phoenix Sp. plant and they were treated with NaOH solution in different weight concentrations (5%, 10%, and 15%). The mechanical behavior was investigated through tensile test on single fiber at different gauge length (20 mm, 30 mm, 40 mm, 50 mm, and 60 mm). C…
Effect of oil lamination between plasticized starch layers on film properties
2016
International audience; To reduce the hygroscopic character of biodegradable starch-based films, rapeseed oil was incorporated by lamination (starch-oil-starch 3-layers technique). The lipid lamination followed by starch solution casting step induced an emulsion type structure of dried films. Composite films are more opalescent and glossier than fatty free starch films. For all the films, structure is heterogeneous in the cross-section only. Adding fat induced a twice decrease of the tensile strength. Thermal gravimetry analysis did not show differences between films with and without oil. Lipid reduced the moisture absorption particularly at higher RH as well as the surface swelling index, …
Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation
2019
In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The as-synthesized samples were characterized using X-ray diffraction, Rietveld refinement, field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and photoluminescence (PL) spectroscopy. To complement and rationalize the experimental results, first-principles calculations, at the density functional theory level, have been performed to analyze the band structure and density of states. In addition, a theoretical method based on the calculations of surface energie…