The electronic structure of an oxygen defect in the NiO(100) surface is obtained from embedded Ni 5O 5 and Ni 5O 4 cluster models. No evidence of either Ni(3 +), or metallic Ni 0 atoms associated with the defect is found. The peak at the higher binding energy (ldquoNi 3+ rdquo)...
Abstract Electronic structure of oxygen vacancies in Ta2O5 have been studied theoretically by first-principles calculations and experimentally by x-ray photoelectron spectroscopy. Calculations of δ-Ta2O5 were performed using density functional theory within gradient-corrected approximation with the +U appro...
The electronic structure of the group 6 oxyanions [MO], where M = Cr, Mo, W, and element 106 have been calculated using the Dirac-Slater Discrete Variational method. Results of the calculations show a relative decrease in the metal-oxygen bond strengths for the [E1060]ion in the solid ...
In this work, we performed the PELDOR measurement and calculated the spin projections of each Mn ion in the S2 state. Based on these results, the electronic structure of the Mn4CaO5-cluster in the S2 state was determined. 2. Materials and methods 2.1. Sample preparation Oxygen-evolving PS ...
oxygen, OThe adsorption of oxygen on the surface of CoO-MgO solid solutions was studied by EPR spectroscopy using 17O-enriched oxygen. The spin Hamiltonian parameters, geometry, and electronic structure of adsorbed oxygen were discussed. The comparative analysis of the experimental and calculated hf...
41. Diffusion of charged oxygen interstitial defects was also discussed in Ref.42. Note that the EPR-active trapped-hole centers in alkaline earth and aluminium oxides are so-calledV-type defects that consist of a hole trapped at a regular oxygen (anO−ion ) nearby some structural defect ...
Electronic structure of the N4 + molecular ion Abstract The N4 + ion is an important species in the chemistry of the atmosphere. Here N4 + has been studied theoretically using the methods of a b i n i t... SCD Castro,HFS Iii,RM Pitzer - 《Journal of Chemical Physics》 被引量: 82发...
The electronic structure of (π-allyl)palladium complexes is investigated by applying the configuration analysis and the paired interaction orbital scheme. The effect of ligands upon the reactivity of carbons is examined by using the concept of the local electron-accepting ability of the reaction ...
Crystal structure of oxygen-evolving photosystem II from Thermosynechococcus vulcanus at 3.7 Å resolution Proc. Natl. Acad. Sci. U.S.A., 100 (2003), pp. 98-103 View in ScopusGoogle Scholar 3 K.N. Ferreira, T.M. Iverson, K. Maghlaoui, J. Barber, S. Iwata Architecture of the photo...
Photoemission spectroscopy (PES) is an unique and versatile probe of the electronic structure of complex systems. It was widely employed to investigate photon probes, where the photon energy is tuned to an aLbasAolrOpt3i/oSnrTtihOre31s7h–2o3l,da, les.og.rethsoerTtiinLg to resonant edge ...