Search results for "COATINGS"
showing 10 items of 2386 documents
Ultrafast electronic relaxation and vibrational cooling dynamics of Au 144(SC2H4Ph)60 nanocluster probed by transient mid-IR spectroscopy
2014
Energy relaxation dynamics of a gold nanocluster with atomically precise composition, Au144(SC2H4Ph)60, is studied by transient mid-IR spectroscopy. The experiment is designed to simultaneously pro...
TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver–Gold Au144(SR)60 and Au84Ag60(SR)60 Clusters
2014
The optical absorption spectra of atomistic model structures for experimentally isolated all-gold Au144(SR)60 and intermetallic Au84Ag60(SR)60 clusters are systematically analyzed from linear-response time-dependent density functional theory (LR-TDDFT) and time-dependent density functional perturbation theory (TD-DFPT) calculations. The computed spectra, utilizing the atomistic model for Au144(SR)60 published by us in 2009, reproduce closely the experimental observations for corresponding isolated compounds, reported previously by Kumara and Dass in 2011. A collective dipole oscillation within the metal cores of the all-gold and intermetallic clusters is formed as response to light in the v…
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…
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…
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…
2-Methylresorcinarene: a very high packing coefficient in a mono-anion based dimeric capsule and the X-ray crystal structure of the tetra-anion
2016
Mono- and tetra-deprotonated 2-methylresorcinarene anions (1 and 2) as their trans-1,4-diammoniumcyclohexane (TDAC)2+ inclusion complexes are reported. The mono-anion forms a fully closed dimeric capsule [1·H2O·MeOH]22− with a cavity volume of 165 Å3 and (TDAC)2+ as the guest with an extremely high packing coefficient, PC = 84.2%, while the tetra-anion forms a close-packed structure with two structurally isomeric tetra-anions 2a and 2b with a 50 : 50 ratio in the crystal lattice. peerReviewed
Laser fluence, repetition rate and pulse duration effects on paint ablation
2006
Abstract The efficiency (mm3/(J pulse)) of laser ablation of paint was investigated with nanosecond pulsed Nd:YAG lasers (λ = 532 nm) as a function of the following laser beam parameters: pulse repetition rate (1–10,000 Hz), laser fluence (0.1–5 J/cm2) and pulse duration (5 ns and 100 ns). In our study, the best ablation efficiency (η ≅ 0.3 mm3/J) was obtained with the highest repetition rate (10 kHz) at the fluence F = 1.5 J/cm2. This ablation efficiency can be associated with heat accumulation at high repetition rate, which leads to the ablation threshold decrease. Despite the low thermal diffusivity and the low optical absorption of the paint (thermal confinement regime), the ablation th…
Atomic layer deposition of localised boron- and hydrogen-doped aluminium oxide using trimethyl borate as a dopant precursor
2020
Atomic layer deposition (ALD) of boron-containing films has been mainly studied for use in 2D materials and for B-doping of Si. Furthermore, lithium-containing borates show great promise as solid electrolyte coatings for enhanced energy storage. In this work, we examine trimethyl borate (TMB) and triethyl borate (TEB) in combination with O2 plasma as precursors for ALD of B-containing films, targeting the growth of B2O3. It is found that films grown from TEB contain no boron. Further work with TMB as a boron-containing precursor showed promising initial growth on a SiO2 or Al2O3 surface, but a rapid decrease of the growth rate during subsequent ALD cycles indicating surface inhibition durin…