Nature of the Transition Metal−Cycloheptatrienyl Bond. Computational Studies of the Electronic Structure of [M(η7-C7H7)(η5-C5H5)] (M = groups 4−6)

2005 ◽  
Vol 24 (6) ◽  
pp. 1189-1197 ◽  
Author(s):  
Giuseppina Menconi ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Computational Studies

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Electronic structure of the uranium-3d transition metal laves phases

Physica B+C ◽  
1986 ◽  
Vol 144 (1) ◽  
pp. 32-40 ◽  
Author(s):  
O. Eriksson ◽  
B. Johansson ◽  
H.L. Skriver ◽  
M.S.S. Brooks
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Laves Phases

Solid-state 17O NMR and computational studies of terminal transition metal oxo compounds

2012 ◽  
Vol 3 (2) ◽  
pp. 391-397 ◽  
Author(s):  
Jianfeng Zhu ◽  
Takuya Kurahashi ◽  
Hiroshi Fujii ◽  
Gang Wu
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Computational Studies ◽  
17O Nmr ◽  
Oxo Compounds

Theory Of 3d Transition Metal Defects In 3C SiC

1996 ◽  
Vol 442 ◽  
Author(s):  
Harald Overhof
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
Crystal Field ◽  
High Spin ◽  
Crystal Field Splitting ◽  
Large Crystal ◽  
Field Splitting ◽  
Vacancy Model ◽  
The Difference

AbstractThe electronic properties of 3d transition metal (TM) defects located on one of the four different tetrahedral positions in 3C SiC are shown to be quite site-dependent. We explain the differences for the 3d TMs on the two substitutional sites within the vacancy model: the difference of the electronic structure between the carbon vacancy VC and the silicon vacancy VSi is responsible for the differences of the 3d TMs. The electronic properties of 3d TMs on the two tetrahedral interstitial sites differ even more: the TMs surrounded tetrahedrally by four Si atoms experience a large crystal field splitting while the tetrahedral C environment does not give rise to a significant crystal field splitting at all. It is only in the latter case that high-spin configurations are predicted.

Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program ParaGauss

2015 ◽  
Vol 17 (43) ◽  
pp. 28463-28483 ◽  
Author(s):  
Thomas M. Soini ◽  
Notker Rösch
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Scaling Relations ◽  
Computational Studies ◽  
Transition Metal Clusters ◽  
Size Dependent ◽  
Adsorption Complexes

Scaling relations on the basis of accurate DFT results are a useful tool for analyzing size-dependent properties of transition metal clusters and adsorption complexes on such systems.

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