scholarly journals Anomalous Electronic Properties of Iodous Materials: Application to High-Spin Reactive Intermediates and Conjugated Polymers

2020 ◽  
Vol 85 (6) ◽  
pp. 4145-4152
Author(s):  
Yunfan Qiu ◽  
Arthur H. Winter
Keyword(s):  
Conjugated Polymers ◽  
Electronic Properties ◽  
High Spin ◽  
Reactive Intermediates

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.

The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

2017 ◽  
Vol 19 (36) ◽  
pp. 24840-24854 ◽  
Author(s):  
S. Carlotto ◽  
L. Floreano ◽  
A. Cossaro ◽  
M. Dominguez ◽  
M. Rancan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
High Spin ◽  
Spectroscopic Data ◽  
Theoretical Study ◽  
Combined Use ◽  
Electronic And Structural Properties ◽  
Bonding Scheme

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.

Sign in / Sign up

Export Citation Format

Share Document