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51.
52.
在近20年来的凝聚态物理研究中,人们在铜基氧化物中发现了高温超导电性,在锰基钙钛矿中发现了巨磁电阻效应,以及近年来发现由铁、钴、镍等传统认为与超导对抗的元素组成化合物后可以形成超导.这些不同的体系有着迥然不同的物理行为,却具有一个共同的特征:这些铜、锰、铁、钴、镍基化合物都是3d电子材料.那么,同为3d电子,为什么在不同的环境中表现出完全不同甚至对抗的行为?文章对这些现象提出了一系列为什么,并对其进行了探讨. 相似文献
53.
Recyclable MoO3 nanobelts for photocatalytic degradation of Rhodamine B by near infrared irradiation
Molybdenum trioxide (MoO3) represented an excellent photocatalytic performance with many applications, including degradation of organic contaminants and splitting of water. This paper presented a new route to synthesize MoO3 nanobelts with high aspect ratios and crystallinity by a hydrothermal technique. This work showed that the as-synthesized nanobelts exhibited strong photocatalytic activity to degrade an organic dye of Rhodamine B (RhB) in aqueous solution under the exposure of the light source in the near infrared wavelength range, significantly improving the photocatalytic activity of the nanobelts. The results also showed that for a small concentration of RhB at 7.5 mg/L a complete photodegradation (for a given MoO3 nanobelts quantity of 0.1 g) can be reached after exposing for 60 min. For all concentrations of the RhB solution, the photodegradation exhibited an exponential dependence on the exposure time followed by a sudden shutdown, but no complete photodegradation can be reached. Also, the residual quantity of RhB in solution after the photocatalytic reaction was determined by the initial RhB concentration. The photocatalytic degradation can be interpreted by the pseudo–first-order equation for the absorption of liquid/solid based on solid capacity; thus, photocatalytic degradation can be attributed to the interaction between the photoexcited electrons in the substrate and the antibonding orbital of the RhB in solution. The sudden shutdown was due to the inability of the photoexcited electrons in the substrate hopping to the antibonding orbital of RhB in the presence of the RhB intermediate products from the degraded RhB. In addition, this work showed that the photocatalytic reaction can be recovered after a thermal treatment of postreacted MoO3 nanobelts, enhancing the utilization efficiency of the catalysis. 相似文献
54.
Gloria Subías Joaquín García Javier Blasco Javier Herrero‐Martín M. Concepción Sánchez Julia Orna Luis Morellón 《Journal of synchrotron radiation》2012,19(2):159-173
The pattern of charge modulations and local anisotropies below the Verwey transition has been determined and quantified in high‐quality Fe3O4 single crystals and thin films grown on MgO by using resonant X‐ray scattering at the Fe K‐edge. The energy, polarization and azimuthal angle dependencies of an extensive set of reflections with potential sensitivity to charge or local anisotropy orderings have been analyzed to explore their origins. A charge disproportion on octahedral B sites of 0.20 ± 0.05 e? with [0 0 1] and cubic periodicities has been confirmed, while no significant charge disproportion has been obtained with [0 0 1/2] cubic periodicity. Additional charge modulations in the monoclinic a–b plane are also present. In addition, the occurrence of new forbidden (1, 1, 0) and (0, 0, 2n + 1/2) cubic reflections that arise from the anisotropy of the local structure around different tetrahedral and octahedral Fe atoms is shown. This complex pattern of weak charge modulations and local anisotropies is fully compatible with the low‐temperature crystal structure refined in the non‐polar C2/c space group and disproves any bimodal charge disproportion of the octahedral Fe atoms. 相似文献
55.
Data describing the insertion of sulphur dioxide into the carbon―tin bond of a range of substituted phenyltrimethyltin compounds in methanol and benzene solvents have been reconsidered. The reaction in methanol is cleanly second order, but the reaction in benzene has both a second‐order and third‐order component, the latter ascribable to an initial equilibrium formation of a SO2 complex with the phenyl ring followed by the insertion of a second SO2 molecule into the carbon–tin bond. Molecular orbital calculations have identified the transition states (TS) and the favoured reaction pathways for the second‐order and third‐order reaction pathways in benzene. The effects of solvents on TS and enthalpies of reaction have also been examined. New insights into the types of TS involved in electrophilic substitution reactions are revealed. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
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Shamoon Ahmad Siddiqui Tabish Rasheed 《International journal of quantum chemistry》2013,113(7):959-965
In present investigation, the interactions of iridium (Ir) atom with fluorine (F) atoms have been studied using the density functional theory. Up to seven F atoms were able to bind to a single Ir atom which resulted in increase of electron affinities successively, reaching a peak value of 7.85 eV for IrF7. The stability and reactivity of these clusters were analyzed by calculating highest occupied molecular orbital (HOMO)–LUMO gaps, molecular orbitals and binding energies of these clusters. The unusual properties of these clusters are due to the involvement of inner shell 5d‐electrons, which not only allows IrFn clusters to belong to the class of superhalogens but also shows that its valence can exceed the nominal value of 2. © 2012 Wiley Periodicals, Inc. 相似文献
58.
Ida‐Marie Hyvik Branislav Jansik Kasper Kristensen Poul Jrgensen 《Journal of computational chemistry》2013,34(15):1311-1320
Using the three‐level energy optimization procedure combined with a refined version of the least‐change strategy for the orbitals—where an explicit localization is performed at the valence basis level—it is shown how to more efficiently determine a set of local Hartree–Fock orbitals. Further, a core–valence separation of the least‐change occupied orbital space is introduced. Numerical results comparing valence basis localized orbitals and canonical molecular orbitals as starting guesses for the full basis localization are presented. The results show that the localization of the occupied orbitals may be performed at a small computational cost if valence basis localized orbitals are used as a starting guess. For the unoccupied space, about half the number of iterations are required if valence localized orbitals are used as a starting guess compared to a canonical set of unoccupied Hartree–Fock orbitals. Different local minima may be obtained when different starting guesses are used. However, the different minima all correspond to orbitals with approximately the same locality. © 2013 Wiley Periodicals, Inc. 相似文献
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60.
A new multireference perturbation series is derived based on the Rayleigh–Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller–Plesset perturbation theory. It is demonstrated numerically that the present multireference second‐ and third‐order energies are size extensive by two types of supermolecules composed of H2 and BH monomers. Spectroscopic constants of as well as the ground state energies of H2O, NH2, and CH2 at three bond lengths have been calculated with the second multireference perturbation theory. The dissociation behaviors of CH4 and HF have also been investigated. Comparisons with other approximate theoretical models as well as the experimental data have been carried out to show their relative performances. © 2013 Wiley Periodicals, Inc. 相似文献