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

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

Valence electronic structure of bis(pyrazolyl)-bridged iridium dicarbonyl dimers. Electronic effects of 3,5-dimethylpyrazolyl substitution on metal-metal interactions

1988 ◽  
Vol 27 (24) ◽  
pp. 4488-4493 ◽  
Author(s):  
Dennis L. Lichtenberger ◽  
Ann S. Copenhaver ◽  
Harry B. Gray ◽  
Janet L. Marshall ◽  
Michael D. Hopkins
Keyword(s):  
Electronic Structure ◽  
Electronic Effects ◽  
Metal Interactions ◽  
Metal Metal ◽  
Valence Electronic Structure

Nature of metal-metal interactions in systems with bridging ligands. 1. Electronic structure and bonding in octacarbonyldicobalt

1991 ◽  
Vol 30 (5) ◽  
pp. 1079-1086 ◽  
Author(s):  
Arthur A. Low ◽  
Kathryn L. Kunze ◽  
P. J. MacDougall ◽  
Michael B. Hall
Keyword(s):  
Electronic Structure ◽  
Bridging Ligands ◽  
Metal Interactions ◽  
Metal Metal ◽  
Structure And Bonding

Metal-metal interactions in one dimension. 2. Electronic structure of palladium(II) dithioacetates

1980 ◽  
Vol 19 (10) ◽  
pp. 2871-2875 ◽  
Author(s):  
G. Ciullo ◽  
O. Piovesana
Keyword(s):  
Electronic Structure ◽  
One Dimension ◽  
Metal Interactions ◽  
Metal Metal ◽  
Dimension 2
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