Search results for "YB"
showing 10 items of 4411 documents
CCDC 2193613: Experimental Crystal Structure Determination
2022
Related Article: Araceli de Aquino, Jas S. Ward, Kari Rissanen, Gabriel Aullón, João Carlos Lima, Laura Rodríguez|2022|Inorg.Chem.|61|20931|doi:10.1021/acs.inorgchem.2c03351
CCDC 903512: Experimental Crystal Structure Determination
2013
Related Article: Antti Riisio, Ari Lehtonen, Mikko M. Hanninen, Reijo Sillanpaa|2013|Eur.J.Inorg.Chem.||1499|doi:10.1002/ejic.201201234
CCDC 261263: Experimental Crystal Structure Determination
2006
Related Article: Zhenyu Shi, Jun Peng, C.J.Gomez-Garcia, S.Benmansour, Xiaojun Gu|2006|J.Solid State Chem.|179|253|doi:10.1016/j.jssc.2005.09.051
CCDC 848591: Experimental Crystal Structure Determination
2013
Related Article: R.V.Smaliy,M.Beauperin,A.Mielle,P.Richard,H.Cattey,A.N.Kostyuk,J.-C.Hierso|2012|Eur.J.Inorg.Chem.||1347|doi:10.1002/ejic.201101142
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
Photovoltaics: solar energy resources and the possibility of their use
2016
Abstract In this paper possibilities and limits of use of solar energy (like the best efficiencies of PV cells, world records and ‘notable exceptions’) were shown. Also some new ideas and concepts in photovoltaics (like new photovoltaic power plants or energy storage) were presented. Additionally authors try to predict development of solar power industry.
Reactive Sintering of molybdenum disilicide by Spark Plasma Sintering from mechanically activated powder mixtures: Processing parameters and properti…
2008
Abstract Dense molybdenum disilicide with a nano-organized microstructure was synthesized by mechanical activation, by producing nanostructured agglomerates of a 1:2 mixture of Mo and Si, followed by the synthesis/consolidation in one step using SPS technology. In order to synthesize a dense molybdenum disilicide with a perfectly controlled microstructure, an investigation of the influence of Spark Plasma Sintering processing parameters (temperature, heating rate, mechanical pressure and holding time) on the chemical composition and the microstructure characteristics has been performed. The present work shows also that the so-obtained materials present better oxidation resistance in compari…
Structural phase transition in [(C2H5)4N][(CH3)4N]ZnCl4
2019
The hybrid crystal [(C2H5)4N][(CH3)4N]ZnCl4 was studied using several experimental methods. DSC studies revealed the first order phase transition to the high temperature phase at about 496 K. This phase transition was confirmed in dielectric studies. Optical observation revealed the domain structure appearance characteristic for that of the phase transition between tetragonal and orthorhombic phases. This phase transition shows a lowering of symmetry as in the case of bromide analogs. Additionally, the optical studies showed the appearance of a number of cracks in the sample and in some cases, the samples became milky after cooling from the high temperature to the room temperature phase.
Calculation of electronic g-tensors using coupled cluster theory.
2009
A scheme for the calculation of the electronic g-tensor at the coupled cluster (CC) level is presented. The reported implementation employs an effective one-electron spin-orbit operator, allows the inclusion of arbitrary excitations in the cluster operator, and offers various options concerning the treatment of orbital relaxation and choice of reference determinants. In addition, the use of gauge-including atomic orbitals (GIAOs) is possible to overcome the gauge origin problem. Benchmark calculations for the NH ((3)Sigma(-)) radical reveal the importance of electron correlation effects for the accurate prediction of the g-shift as well as the slow basis set convergence of such calculations…
Catalytic epoxidation using dioxidomolybdenum(VI) complexes with tridentate aminoalcohol phenol ligands
2019
Reaction of the tridentate aminoalcohol phenol ligands 2,4-di-tert-butyl-6-(((2 hydroxyethyl)(methyl)amino)methyl)phenol (H2L1) and 2,4-di-tert-butyl-6-(((1-hydroxybutan-2-yl)amino)methyl)phenol (H2L2) with [MoO2(acac)2] in methanol solutions resulted in the formation of [MoO2(L1)(MeOH)] (1) and [MoO2(L2)(MeOH)] (3), respectively. In contrast, the analogous reactions in acetonitrile afforded the dinuclear complexes [Mo2O2(μ-O)2(L1)2] (2) and [Mo2O2(μ-O)2(L2)2] (4). The corresponding reactions with the potentially tetradentate ligand 3-((3,5-di-tert-butyl-2-hydroxybenzyl)(methyl)amino)propane-1,2-diol (H3L3) led to the formation of the mononuclear complex [MoO2(L3)(MeOH)] (5) in methanol whi…