Metal−Metal Interactions in Mixed-Valence [M2Cl9]2-Species:  Electronic Structure of d1d2(V, Nb, Ta) and d4d5(Fe, Ru, Os) Face-Shared Systems

2005 ◽  
Vol 44 (14) ◽  
pp. 5081-5091 ◽  
Author(s):  
Germán Cavigliasso ◽  
Robert Stranger
Keyword(s):  
Electronic Structure ◽  
Mixed Valence ◽  
Metal Interactions ◽  
Metal Metal

Density Functional Investigation of Metal−Metal Interactions in Mixed-Valence d2d3(Cr, Mo, W) and d3d4(Mn, Tc, Re) Face-Shared [M2Cl9]2-Systems

2004 ◽  
Vol 43 (21) ◽  
pp. 6734-6744 ◽  
Author(s):  
Germán Cavigliasso ◽  
Peter Comba ◽  
Robert Stranger
Keyword(s):  
Density Functional ◽  
Mixed Valence ◽  
Metal Interactions ◽  
Metal Metal ◽  
Functional Investigation

Tuning of Metal–Metal Interactions in Mixed-Valence States of Cyclometalated Dinuclear Ruthenium and Osmium Complexes Bearing Tetrapyridylpyrazine or -benzene

2014 ◽  
Vol 33 (18) ◽  
pp. 4893-4904 ◽  
Author(s):  
Takumi Nagashima ◽  
Takuya Nakabayashi ◽  
Takashi Suzuki ◽  
Katsuhiko Kanaizuka ◽  
Hiroaki Ozawa ◽  
...  
Keyword(s):  
Mixed Valence ◽  
Metal Interactions ◽  
Valence States ◽  
Metal Metal ◽  
Dinuclear Ruthenium ◽  
Osmium Complexes

Linear Chain Bis(α,β-dionedioximato)metal Compounds of the Nickel Triad: Solid State Design by Molecular Engineering

1977 ◽  
Vol 32 (5) ◽  
pp. 516-527 ◽  
Author(s):  
H. Endres ◽  
H. J. Keller ◽  
R. Lehmann ◽  
A. Poveda ◽  
H. H. Rupp ◽  
...  
Keyword(s):  
Solid State ◽  
Linear Chain ◽  
Mixed Valence ◽  
Structural Data ◽  
Molecular Engineering ◽  
Complex Molecules ◽  
Metal Compounds ◽  
Metal Interactions ◽  
Wide Range ◽  
Metal Metal

Chemical and structural data of numerous bis(α,β-dionedioximato)metal(II) compounds are summarized. All of them crystallize in columns but principally two different kinds of molecular arrangements occur in the solids. In one phase the molecular planes are inclined to the direction of the linear metal chains with an angle different from 90°. This allows only indirect interactions between the metal ions via the ligand. (“M—L—M” stacking.) The other modification consists of molecules with their planes perpendicular to the M—M-chains. This form allows direct metal-metal contacts (“M—M” modification). Depending on a few molecular parameters a “M—L—M” or a “M—M” stacking is obtained upon crystallization. Since for those compounds which could be isolated in both modifications the M—L—M form has the higher density it is concluded that only stronger M—M interactions stabilize the less dense M—M forms.A wide range of metal-metal separations with a lower limit of 3.15 Å in mixed valence systems are found in different “M—M” compounds. In any case the intrachain metal-metal distances are reduced considerably upon oxidation of the bivalent complex molecules. The influence of “electronic” and “sterical” parameters of the complex molecules on the intermolecular metal interactions and on the type of columns in the solid state is discussed.

The electronic structure of dinuclear transition-metal complexes containing metal—metal interactions

1980 ◽  
Vol 21 (1) ◽  
pp. 47-55 ◽  
Author(s):  
Henk Van Dam ◽  
Derk J. Stufkens ◽  
Ad Oskam ◽  
Mark Doran ◽  
Ian H. Hillier
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Metal Interactions ◽  
Metal Metal

Effect of Cr doping on the mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

2018 ◽  
Vol 32 (21) ◽  
pp. 1850240 ◽  
Author(s):  
Tong Zhang ◽  
Haiqing Yin ◽  
Cong Zhang ◽  
Xuanhui Qu ◽  
Qingjun Zheng
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
Formation Enthalpy ◽  
First Principles Calculations ◽  
Metal Interactions ◽  
Metal Metal ◽  
Ternary Boride ◽  
Cr Doping

The lattice parameters, structural stability, mechanical properties, hardness and electronic structure of WCoB with Cr alloying were investigated by using first-principles calculations. The Cr atom was selected to replace 0, 1, 2, 3, 4 Co atoms in WCoB crystal and 0, 1, 2 Co atoms in W2CoB2 crystal. The calculated cohesive energy and formation enthalpy showed that all structures can retain good structural stability with different Cr doping content. The calculated mechanical properties showed Cr doping will decrease the shear modulus, Young’s modulus, bulk modulus and hardness, but increase the ductility. The larger number of valence electrons of Cr led to the increasing of bond covalence and population. According to the electronic structures analysis, the nonmetal–metal hybridization and metal–metal interactions contributed to relatively high toughness.

The electronic structure of dinuclear transition-metal complexes containing metal—metal interactions

1980 ◽  
Vol 21 (1) ◽  
pp. 57-69 ◽  
Author(s):  
Henk van Dam ◽  
Jaap N. Louwen ◽  
Ad Oskam ◽  
Mark Doran ◽  
Ian H. Hillier
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Metal Interactions ◽  
Metal Metal

Electronic Structure and Metal−Metal Interactions in Trinuclear Face-Shared [M3X12]3−(M = Mo, W; X = F, Cl, Br, I) Systems

2008 ◽  
Vol 47 (8) ◽  
pp. 3072-3083 ◽  
Author(s):  
Germán Cavigliasso ◽  
Robert Stranger
Keyword(s):  
Electronic Structure ◽  
Metal Interactions ◽  
Metal Metal
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