28 elements from atomic number 58 to 71 (14 elements) and from atomic number 90 to 103 (14 elements) have been arranged in two horizontal rows below the Periodic Table. These elements are collectively called the f block elements as the lastor differentiating electron in the atoms of these e...
According to theoretical calculations, single oxygen interstitials in the neutral charge state in MgO and Al2O3are unstable with respect to transformation into a dumbbell configuration, their atomic charges and diffusion in MgO and Al2O3crystals have been theoretically analyzed38,39,40,41. Diffusio...
ElementXisametalwithatomicnumberof 47 andhasanelectronicconfiguration 2,8,18,z,2.a)GivethevalueofzintheconfigurationofmetalXb)DescribethestructureandbondinginmetalXwiththehelpofadiagram.c)XreactswithchlorinetoformachloridewithformulaXCl.StatethetypeofbondingandstructureinXCl....
DFT calculations47,48. Similar band structures are obtained for the H-MQD (b) and C-MQD (c) both exhibiting smaller energy gap (E_g\sim1.8 eV) compared to GQD, due to the absence of atomic potential corrugations within the homogeneous interior of these metallic QDs. However, we can rea...
Orbital configuration of the valence electrons, ligand field symmetry, and manganese oxidation states of the photosynthetic water oxidizing complex. Analysis of the S2 state multiline EPR signals Inorg. Chem., 35 (1996), pp. 3307-3319 View in ScopusGoogle Scholar 64 M. Kusunoki A new paramagneti...
A standard Lab desktop with 1.6 GHz, 4 Core CPU, and 8 GB RAM configuration was used. In general, it took 5–6 h for one complete run. The duration of refinement also depended on the number of parameters and the number of refinement cycles. Acknowledgments T.D. thanks Prof. Dr. ...
Further features of the present invention will become apparent from the following description of examples with reference to the attached drawings. BRIEF DESCRIPTION OF THE DRAWINGS FIG. 1 schematically illustrates a configuration of a piezoelectric element according to an example of the present invention...
Theoretical or Mathematical/ ab initio calculationsconfiguration interactionsdensity functional theoryelectron densityHF calculationsmolecular electronic statesperturbation theory/ ab initio quantum molecular self-similarity measureselectronic charge density distributionsquantum molecular overlaplike self-similarity measures...
of Ru nanoparticles51,52,53,54,55,56. The Ni 2pspectra (Fig.2c) of Ni-BDC show two characteristic peaks at 855.9 and 873.2 eV, identified as Ni 2p3/2and Ni 2p1/2severally, which were the characteristic peaks of the Ni2+57,58. The Ni 2pbinding energy of NiRu0.13-BDC is ...
We have complemented the experiments by density-functional theory (DFT) calculations. According to previous DFT calculations, the lowest energy phase of VSe2can be H or T phase, in the FM or AFM configuration, with or without CDW, depending on the choice of adopted functional, strain, and do...