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showing 10 items of 2982 documents
Thermodynamic and spectroscopic study of the binding of dimethyltin(IV) by citrate at 25°C
2006
Thermodynamic (potentiometric and calorimetric) and spectroscopic ( 1 H NMR, 119 Sn Mossbauer) studies were performed in aqueous solution in order to characterize the interaction of dimethyltin(IV) cation with citrate ligand. Six species {(CH 3 ) 2 Sn(cit) - ; [(CH 3 ) 2 Sn] 2 (cit) 2 2- ; (CH 3 ) 2 Sn(cit)H 0 ; (CH 3 ) 2 Sn(cit)OH 2- ; [(CH 3 ) 2 Sn] 2 (cit)OH 0 ; [(CH 3 ) 2 Sn] 2 (cit)(OH) 2 - } were found. All the species formed in this system are quite stable and formation percentages are fairly high. For example, at pH = 7.5 and C (CH3)2Sn = C cit = 10 mmol l -1 , E% for [(CH 3 ) 2 Sn] 2 (cit)(OH) 2 - and (CH 3 ) 2 Sn(cit)OH 2- species reaches 65%. Overall thermodynamic parameters obta…
Electronic shell structures in bare and protected metal nanoclusters
2016
This short review discusses the concept of the electronic shell structure in the context of metal nanoclusters. Electronic shell structure is a natural consequence of quantization of fermionic states in a quantum confinement, where the symmetry of the confining potential creates energetically close-lying sets of states that reflect the symmetry of the potential. It was introduced in cluster physics in early 1980s and initially influenced greatly by the related model of nuclear shell structure from 1950’s. Three application areas are discussed consisting of free gas phase clusters, clusters supported by insulating oxides or oxide thin films, and clusters that are synthesized by wet chemistry…
Theoretical Analysis of the M12Ag32(SR)404– and X@M12Ag32(SR)304– Nanoclusters (M = Au, Ag; X = H, Mn)
2014
We analyze the electronic structure and optical properties of the recently reported, structurally known M12Ag32(SR)304– clusters (M = Au, Ag) by using density functional theory and time-dependent density functional perturbation theory. Effects of the chemical changes in the metal core, charge of the cluster, and nature of the thiolate ligand on the electronic structure and optical absorption are reported. In addition, doping the metal core with a magnetic transition metal atom (Mn) or hydrogen (protons) is discussed. Although all these clusters can be considered as 18-electron superatoms with a shell configuration 1S2 1P6 1D10, we find that the optical spectrum is sensitive to the charge st…
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…
A DFT Study of Linear Gold–Thiolate Superclusters Absorbing in the Therapeutic NIR Window
2015
A series of linear clusters up to an aspect ratio of 1:6, formed as multimers of smaller clusters with an icosahedral Au13(5+) core having an eight-electron superatom configuration, are computationally predicted to have a greatly enhanced size-dependent absorption in the near-infrared (NIR) region extending to the biologically important NIR window. A novel structural model is presented for the previously isolated thiol-stabilized Au54(SR)30 cluster, where the metal core is formed as a heterodimer of the cores of the known Au25(SR)18(-/0) and Au38(SR)24 clusters.
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…
Thermo-Mechanical Behaviour of Flax-Fibre Reinforced Epoxy Laminates for Industrial Applications
2015
The present work describes the experimental mechanical characterisation of a natural flax fibre reinforced epoxy polymer composite. A commercial plain woven quasi-unidirectional flax fabric with spun-twisted yarns is employed in particular, as well as unidirectional composite panels manufactured with three techniques: hand-lay-up, vacuum bagging and resin infusion. The stiffness and strength behaviours are investigated under both monotonic and low-cycle fatigue loadings. The analysed material has, in particular, shown a typical bilinear behaviour under pure traction, with a knee yield point occurring at a rather low stress value, after which the material tensile stiffness is significantly r…
Environmental Effects on Mechanical, Thermophysical and Electrical Properties of Epoxy Resin Filled with Carbon Nanofillers
2019
The aim of this work was to establish the effect of environmental factors (moisture and temperature) on some mechanical, electrical and thermal properties of epoxy-based composites filled with carbon nanofillers: nanotubes (CNT), nanofibers (CNF) and hybrid nanofiller (nanotubes/nanofibers in the ratio 1:1) and to reveal the most environmentally stable NC. First, the nanocomposites (NC) containing different nanofiller contents were prepared to evaluate electrical percolation threshold and to choose NC at certain electrical conductivity for further characterization of the physical properties in initial state and during/after environmental ageing. The environmental ageing consisted of water a…
Influence of uniaxial pressure on dielectric properties of (1- x )Na 0.5 Bi 0.5 TiO 3– x SrTiO 3 for x = 0.01, 0.04, and 0.1 ceramics
2017
The publication costs of this article were covered by the Estonian Academy of Sciences and the University of Tartu.