Consistent Evaluation of Long-Range and Short-Range Contributions to the Quasi-Particle Energies of Transition Metal Solids

1985 ◽  
Vol 127 (1) ◽  
pp. 209-220 ◽  
Author(s):  
M. C. Böhm
Keyword(s):  
Transition Metal ◽  
Long Range ◽  
Short Range ◽  
Quasi Particle

scholarly journals 1st Row Transition Metal Aluminylene Complexes: Preparation, Properties and Bonding Analysis

2021 ◽  
Author(s):  
Richard Y Kong ◽  
Mark Crimmin
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Long Range ◽  
Short Range ◽  
Dispersion Interactions ◽  
Metal Centre ◽  
Bonding Analysis ◽  
Metal Metal ◽  
Spectroscopic Characterisation ◽  
Insight Into

<i>The synthesis and spectroscopic characterisation of eight new first-row transition metal (M = Cr, Mn, Fe, Co, Cu) aluminylene complexes is reported. DFT and ab<b> </b>initio calculations have been used to provide detailed insight into the metal–metal bond. The σ-donation and π-backdonation properties of the aluminylene ligand are evaluated via NBO and ETS-NOCV calculations. These calculations reveal that these ligands are strong σ-donors but also competent π-acceptors. These properties are not fixed but vary in response to the nature of the transition metal centre, suggesting that aluminylene fragments can modulate their bonding to accommodate both electron-rich and electron-poor transition metals. Ab initio<b> </b>DLPNO-CCSD(T) calculations show that dispersion plays an important role in stabilising these complexes. Both short-range and long-range dispersion interactions are identified. These results will likely inform the design of next-generation catalysts based on aluminium metalloligands. </i>

scholarly journals 1st Row Transition Metal Aluminylene Complexes: Preparation, Properties and Bonding Analysis

2021 ◽  
Author(s):  
Richard Y Kong ◽  
Mark Crimmin
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Long Range ◽  
Short Range ◽  
Dispersion Interactions ◽  
Metal Centre ◽  
Bonding Analysis ◽  
Metal Metal ◽  
Spectroscopic Characterisation ◽  
Insight Into

<i>The synthesis and spectroscopic characterisation of eight new first-row transition metal (M = Cr, Mn, Fe, Co, Cu) aluminylene complexes is reported. DFT and ab<b> </b>initio calculations have been used to provide detailed insight into the metal–metal bond. The σ-donation and π-backdonation properties of the aluminylene ligand are evaluated via NBO and ETS-NOCV calculations. These calculations reveal that these ligands are strong σ-donors but also competent π-acceptors. These properties are not fixed but vary in response to the nature of the transition metal centre, suggesting that aluminylene fragments can modulate their bonding to accommodate both electron-rich and electron-poor transition metals. Ab initio<b> </b>DLPNO-CCSD(T) calculations show that dispersion plays an important role in stabilising these complexes. Both short-range and long-range dispersion interactions are identified. These results will likely inform the design of next-generation catalysts based on aluminium metalloligands. </i>

Intramolecular Hg⋯π interactions of d-character with non-bridging atoms in mercury–aryl complexes

2016 ◽  
Vol 45 (36) ◽  
pp. 14035-14038 ◽  
Author(s):  
A. Lannes ◽  
A. Manceau ◽  
M. Rovezzi ◽  
P. Glatzel ◽  
Y. Joly ◽  
...  
Keyword(s):  
Transition Metal ◽  
Long Range ◽  
Short Range ◽  
Late Transition Metal ◽  
Π Interactions ◽  
Aryl Complexes ◽  
Late Transition

The late transition metal mercury, known for its propensity to not share 5d electrons, actually does so in short-range π-bonding and medium- to long-range π-interactions.

scholarly journals Structural basis of long-range to short-range synaptic transition in NHEJ

Nature ◽  
2021 ◽  
Author(s):  
Siyu Chen ◽  
Linda Lee ◽  
Tasmin Naila ◽  
Susan Fishbain ◽  
Annie Wang ◽  
...  
Keyword(s):  
Long Range ◽  
Short Range ◽  
Structural Basis

scholarly journals Comparison of short-range order in irradiated dysprosium titanates

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Roman Sherrod ◽  
Eric C. O’Quinn ◽  
Igor M. Gussev ◽  
Cale Overstreet ◽  
Joerg Neuefeind ◽  
...  
Keyword(s):  
Long Range ◽  
Short Range ◽  
Structural Model ◽  
Ion Irradiation ◽  
Function Analysis ◽  
Ion Beam ◽  
Structural Response ◽  
Heavy Ion ◽  
Range Order ◽  
Radiation Resistant

AbstractThe structural response of Dy2TiO5 oxide under swift heavy ion irradiation (2.2 GeV Au ions) was studied over a range of structural length scales utilizing neutron total scattering experiments. Refinement of diffraction data confirms that the long-range orthorhombic structure is susceptible to ion beam-induced amorphization with limited crystalline fraction remaining after irradiation to 8 × 1012 ions/cm2. In contrast, the local atomic arrangement, examined through pair distribution function analysis, shows only subtle changes after irradiation and is still described best by the original orthorhombic structural model. A comparison to Dy2Ti2O7 pyrochlore oxide under the same irradiation conditions reveals a different behavior: while the dysprosium titanate pyrochlore is more radiation resistant over the long-range with smaller degree of amorphization as compared to Dy2TiO5, the former involves more local atomic rearrangements, best described by a pyrochlore-to-weberite-type transformation. These results highlight the importance of short-range and medium-range order analysis for a comprehensive description of radiation behavior.

SHORT-RANGE AND LONG-RANGE ORDER OF TITANIUM IN Ti1+xS2

1977 ◽  
Vol 38 (C7) ◽  
pp. C7-202-C7-206 ◽  
Author(s):  
R. MORET ◽  
M. HUBER ◽  
R. COMÈS
Keyword(s):  
Long Range ◽  
Short Range ◽  
Range Order ◽  
Long Range Order

scholarly journals Short range smectic order driving long range nematic order: example of cuprates

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
R. S. Markiewicz ◽  
J. Lorenzana ◽  
G. Seibold ◽  
A. Bansil
Keyword(s):  
Long Range ◽  
Short Range ◽  
Nematic Order

ANDERSON LOCALIZATION FOR A MULTIDIMENSIONAL MODEL INCLUDING LONG RANGE POTENTIALS AND DISPLACEMENTS

2002 ◽  
Vol 14 (03) ◽  
pp. 273-302 ◽  
Author(s):  
HERIBERT ZENK
Keyword(s):  
Long Range ◽  
Anderson Model ◽  
Anderson Localization ◽  
Short Range ◽  
Energy Interval ◽  
Multidimensional Model ◽  
Short Summary

We give a short summary on how to combine and extend results of Combes and Hislop [2] (short range Anderson model with additional displacements), Kirsch, Stollmann and Stolz [13] and [14] (long range Anderson model without displacements) to get localization in an energy interval above the infimum of the almost sure spectrum for a continuous multidimensional Anderson model including long range potentials and displacements.

Sign in / Sign up

Export Citation Format

Share Document