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排序方式: 共有919条查询结果,搜索用时 301 毫秒
911.
Emiliano L. Muñoz Marcio E. Mercurio Moacir R. Cordeiro Luciano F.D. Pereira Artur W. Carbonari Mario Rentería 《Physica B: Condensed Matter》2012,407(16):3121-3124
In this work, we present results of Time-Differential γ–γ Perturbed-Angular-Correlations (PAC) experiments performed in 111Cd-doped ZnO semiconductor. The PAC technique has been applied in order to characterize the electric-field-gradient (EFG) tensor at (111In (EC)→) 111Cd nuclei located, as was later demonstrated, at defect-free cation sites of the ZnO host structure. The PAC experiments were performed in the temperature range of 77–1075 K. At first glance, the unexpected presence of low-intensity dynamic hyperfine interactions was observed, which were analyzed with a perturbation factor based on the Bäverstam and Othaz model. The experimental EFG results were compared with ab initio calculations performed with the Full-Potential Augmented Plane Wave plus local orbital (FP-APW+lo) method, in the framework of the Density Functional Theory (DFT), using the Wien2K code. The presence of the dynamic hyperfine interactions has been analyzed enlightened by the FP-APW+lo calculations of the EFG performed as a function of the charge state of the cell. We could correlate the large strength of the dynamic hyperfine interaction with the strong variation of the EFG due to changes in the electronic charge distribution in the Cd vicinity during the time-window of the PAC measurement. It was also revealed that the Cd impurity decays to a final stable neutral charge state (Cd2+) fast enough (in few ns) to produce the nearly undamped observed PAC spectra. 相似文献
912.
There are an extensive variety of experiments in quantum optics that emphasize the non-local character of the coincidence measurements recorded by spatially separated photocounters. These are the cases of ghost image and other interference experiments based on correlated photons produced in, for instance, the process of parametric down-conversion or photon cascades. We propose to analyse some of these correlations in the light of stochastic optics, a local formalism based on classical electrodynamics with added background fluctuations that simulate the vacuum field of quantum electrodynamics, and raise the following question: can these experiments be used to distinguish between quantum entanglement and classical correlations? 相似文献
913.
Rodrigo A. Lemos Silva Daniel F. Scalabrini Machado Núbia Maria Nunes Rodrigues Heibbe C. B. de Oliveira Luciano Ribeiro Demtrio A. da Silva Filho 《Molecules (Basel, Switzerland)》2022,27(9)
In this work, a theoretical investigation of the effects caused by the doping of C20 with silicon (Si) atom as well as the adsorption of CO, CO2 and N2 gases to C20 and C19Si fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the structural, electronic, and energetic characteristics of the C19Si system. The ability of C20 and C19Si to adsorb CO, CO2 and N2 gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C19Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C19Si is highly selective with respect to CO adsorption. Upon the increase of the electric field intensity the adsorption energy was magnified correspondingly and that the interaction between CO and C19Si changes in nature from a physical adsorption to a partial covalent character interaction. 相似文献
914.
915.
Maurizio Chiminelli Dr. Andrea Serafino Davide Ruggeri Prof. Luciano Marchiò Prof. Franca Bigi Prof. Raimondo Maggi Prof. Max Malacria Prof. Giovanni Maestri 《Angewandte Chemie (International ed. in English)》2023,62(12):e202216817
Dearomative cycloadditions are a powerful tool to access a large chemical space exploiting simple and ubiquitous building blocks. The energetic burden due to the loss of aromaticity has however greatly limited their synthetic potential. We devised a general intramolecular method that overcomes these limitations thanks to the photosensitization of allenamides. The visible-light-promoted process gives complex [2.2.2]-(hetero)-bicyclooctadienes at room temperature, likely through the stabilization of transient (bi)radicals by naphthalene. The reaction tolerates several valuable functionalities, offering a convenient handle for a myriad of applications, including original isoindoles and metal complexes. 相似文献
916.
Febo Severini Luca Di Landro Luciano Galfetti Laura Meda Giuliana Ricca Gianluca Zenere 《Macromolecular Symposia》2002,181(1):225-244
High density polyethylene sheets 2 mm thick were flame treated to modify the surface properties. Sheets treated using a flame with air to gas (methane) ratio ∼ 10:1 at different distances between the inner cone tip of the flame and the polymer surface were investigated. Grafting of selected monomers as maleic anhydride, acrylamide and glycidyl methacrylate was attempted by flame treatment of sheets covered with a monomer layer. Good grafting results were obtained with acrylamide and maleic anhydride. The surface temperature-time dependence during the flame treatment was measured with a high resolution thermocouple. Scanning Electron Microscopy (SEM) allowed evidencing a modified thickness of about 120 μ. The chemical surface modification was studied by X ray Photoelectron Spectroscopy (XPS) and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFT). The hydroxyl, carbonyl and carboxyl content was measured after derivatization with reagents containing an elemental tag to facilitate XPS analysis of surface functional groups. In comparison to the untreated polyethylene, wetting tension and contact angle of the flamed materials showed a strong variation. This variation was almost independent of the distance between the flame and the polymer surface. Adhesion between treated polyethylene and a polyurethane adhesive was determined using T-peel test measurements. High adhesion levels were found with flame treated polyethylene at 5 mm distance. XPS results indicate that when adhesion is high, the hydroxyl is in excess compared to the other measured functions, i.e. carbonyl and carboxyl species. 相似文献
917.
Roberto Fusco Luca Longo Luciano Caccianotti Carola Aratari Giuseppe Allegra 《Macromolecular theory and simulations》1993,2(5):685-695
The chain rigidity of poly(p-hydroxybenzoate) was estimated through the theoretical evaluation of its persistence length (Lp). A non-Brownian molecular dynamics (MD) simulation of an isolated chain with 20 monomeric units was performed. The sampled conformational population was analyzed and the orientational correlation function between monomeric units along the chain was calculated. An algorithm based on the worm-like chain model was applied to evaluate the persistence length. The results were compared with those obtained from equilibrium models like the freely-rotating-chain and the rotational-matrix method with fluctuations. Equilibrium models give different results depending on the degree of accuracy used in describing the monomeric unit. The inclusion of thermal fluctuations is crucial to obtain realistic results. These coincide with those given by MD simulation when only nearest-neighbour orientational correlations are taken into account: inclusion of higher-order correlation terms leads to lower values of the persistence length. The origin of this discrepancy was investigated. The MD simulation results are characterized by an overrepresentation of conformations with a short end-to-end distance resulting from an anomalous energy concentration in the first bending mode of the chain. In analogy with previous simulation results from systems characterized by a week coupling amoung their degrees of freedom, failure in the energy equipartition is proposed as a likely explanation of the anomalous dynamical behaviour. 相似文献
918.
919.