The differences and similarities between calculated atomic charge and formal oxidation state in transition metal complexes are discussed in the light of density functional theory calculations on a variety of four-coordinate complexes. It is shown that the oxidation state formalism provides a framework for...
Said particles contain at least one oxidic compound of elements that are selected from the first to fifth main groups, the transition metals and/or the lanthanoids and have particulate prominences on their surface... G Carsten,W Herbert,S Werner - EP 被引量: 23发表: 2002年 The design of...
We foundthat the valence charge of transition metals dramatically influencesthe reaction pathways. Catalytic reactions involving lower-oxidation-statetransition metals (M I /M III , M = Co and Rh) generallyfavor a [3 + 2] cyclization pathway, whereas those involving higheroxidation states (M III...
Transition metalsOxidation statesPopulation analysisDFT calculationsPauling electroneutrality ruleThe differences and similarities between calculated atomic charge and formal oxidation state in transition metal complexes are discussed in the light of density functional theory calculations on a variety of four-...
parameters for the charge distribution are then necessary and molecular dynamics simulations require on-the-fly adjustments of the charge distribution. Moreover, surface energies, as well as interfacial energies of the metals have not been validated relative to experimental data and the original energy...
The charge ordering transition induced by the nearest-neighbor Coulomb repulsion V in the 1/4-filled extended Hubbard model is investigated using cellular dynamical mean-field theory. We find a transition to a strongly renormalized charge ordered Fermi liquid at V(CO) and a metal-to-insulator tr...
These recrystallization units can be observed at the sub-optic scale in orthoclase and at the optic scale in microcline and are formed on cooling during the monoclinic C2/m to triclinic C1̲1¯ transition, giving rise to complex twin patterns in which regularity can be explained by a self...
Transition from metallic to tunneling regimes in superconducting microconstrictions: Excess current, charge imbalance, and supercurrent conversion 来自 dx.doi.org 喜欢 0 阅读量: 315 作者:GE Blonder,M Tinkham,TM Klapwijk 摘要: We propose a simple theory for the I-V curves of normal-superconducting...
Influence of H2S on the hydrogenation activity of relevant transition metal sulfides. Catal. Today 98, 61–66 (2004). Article Google Scholar Pecoraro, T. A. & Chianelli, R. R. Hydrodesulfurization catalysis by transition metal sulfides. J. Catal. 67, 430–445 (1981). Article CAS Google ...
Most of the transition metals and some main group metals can form two or more cations with different charges. Compounds of these metals with nonmetals are named with the same method as binary compounds, except the charge of the metal ion is specified by a Roman numeral in parentheses aft...