Search results for "Clusters"
showing 10 items of 1274 documents
Structural modifications induced by electron irradiation in SiO2 glass: Local densification measurements
2009
We report a study on the structural modifications induced in amorphous silicon dioxide (a-SiO2) by electron irradiation in the dose range from 1.2?103 to 5?106?kGy. This study has been performed by investigating the properties of the 29Si hyperfine structure of the E '? center by electron paramagnetic resonance (EPR) spectroscopy. Our data suggest that the structural modifications induced by irradiation take place through the nucleation of confined high-defective and densified regions statistically dispersed into the whole volume of the material. In addition, we have estimated that in the high dose limit (D?105?kGy) the degree of densification associated to the local (within the defective r…
Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond
2019
On the basis of density functional theory computations of the well-known chiral Au38(SR)24 nanocluster and its Pd- and Ag-doped derivatives, we propose here a mechanism for chiral inversion that does not require the breaking of a metal-sulfur bond at the metal-ligand interface but features a collective rotation of the gold core. The calculated energy barriers for this mechanism for Au38 and Pd-doped Au38 are in the range of 1-1.5 eV, significantly lower than barriers involving the breakage of Au-S bonds (2.5 eV). For Ag-doped Au38, barriers for both mechanisms are similar (1.3-1.5 eV). Inversion barriers for a larger chiral Au144(SR)60 are much higher (2.5-2.8 eV). Our computed barriers are…
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
2015
We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The theoretical predictions of kinetic isotope effects (KIEs) are in very good agreement with the experimental data, confirming a concerted asynchronous molecular mechanism. In addition, comparison of high level DFT theory with semiempirical AM1/d Hamiltonian has allowed checking the reliability of the later to be used in modeling very large molecular models containing phosphorus atoms.
Dithiol-Induced Oligomerization of Thiol-Protected Gold Nanoclusters
2018
Controlled synthesis of nanostructure oligomers requires detailed understanding of their wet chemistry and the forces driving the polymerization process. In this paper, we report the main factors affecting the reaction yields of a dithiol-induced synthesis of covalently bound nanocluster dimers and oligomers and present a detailed analysis of possible reaction mechanisms. We synthesize the nanocluster oligomers using monodisperse para-mercaptobenzoic acid (p-MBA)-protected gold nanoclusters with a nominal composition of Au∼250(p-MBA)n to minimize ensemble effects on size, shape, and surface structure. Ligand exchange was performed on the nanoclusters with five different dithiol linkers: 5,5…
Comparison of Disease Clusters in Two Elderly Populations Hospitalized in 2008 and 2010
2013
<b><i>Background:</i></b> As chronicity represents one of the major challenges in the healthcare of aging populations, the understanding of how chronic diseases distribute and co-occur in this part of the population is needed. <b><i>Objectives:</i></b> The aims of this study were to evaluate and compare patterns of diseases identified with cluster analysis in two samples of hospitalized elderly. <b><i>Methods:</i></b> Data were obtained from the multicenter ‘Registry Politerapie SIMI (REPOSI)' that included people aged 65 or older hospitalized in internal medicine and geriatric wards in Italy during 2008 and 2010. The s…
Are Non-Special Dimensions of Proximity in Local Clusters Related? An Analysis of 99 European Clusters
2022
The destructive effects of industries on the environment are the most crucial reason for the need for firms’ proximity to developing innovative activities such as corporate sustainability. However, most prior efforts have focused on the role of different types of proximity in cluster performances, not the relationship among them. Therefore, this study intends to go one step back, discuss the inter-relationships between different types of proximity, and propose them in a conceptual model as the antecedents of corporate sustainability. These factors are known as the non-specific dimensions of proximity within local clusters: cognitive, organisational, institutional, and social, which received…
Electronic and vibrational properties of meso-tetraphenylporphyrin on silver substrates.
2014
The electronic and vibrational properties of meso-tetraphenylporphyrin (mtpp) on silver substrates are investigated using UV–vis and surface-enhanced resonance Raman scattering (SERRS) spectroscopy. Whereas the vibrational signatures associated with the tetrapyrrole backbone exhibit minor variations throughout sequences of consecutively recorded SERRS spectra, the C═C stretching vibrational modes localized on the meso-phenyl moieties of mtpp exhibit noticeable intensity fluctuations, masked in the average SERRS response. We attribute the observed vibrational-state-specific blinking events to conformational changes in mtpp, namely, torsional flexibility which mediates the coupling between th…
Time-dependent resonance interaction energy between two entangled atoms under nonequilibrium conditions
2018
We consider the time-dependent resonance interaction energy between two identical atoms, one in the ground state and the other in an excited state, and interacting with the vacuum electromagnetic field, during a nonequilibrium situation such as the dynamical atomic self-dressing process. We suppose the two atoms prepared in a correlated, symmetric or antisymmetric, state. Since the atoms start from a nonequilibrium conditions, their interaction energy is time dependent. We obtain, at second order in the atom-field coupling, an analytic expression for the time-dependent resonance interaction energy between the atoms. We show that this interaction vanishes when the two atoms are outside the l…
"Table 3" of "Comprehensive measurements of $t$-channel single top-quark production cross sections at $\sqrt{s} = 7$ TeV with the ATLAS detector"
2014
The cross sections for top-quark and top-antiquark production in the t-channel, together with the cross-section ratio.
A simple analysis of the HA centre destruction temperatures for doped alkali halides
1998
Abstract A simple relation for the destruction temperatures Td of the HA centres (H centres trapped by an impurity cation) as a function of the difference in the radii for a host cation and impurity in alkali halide crystals is presented and theoretically justified. This relation allows to predict Td for H centres trapped by other monovalent cation impurities.