Thiophosphoryl Complexes of Trivalent Lanthanide Cations:  Importance of Counterions and Stoichiometry for Binding Energies. A Theoretical Study

1999 ◽  
Vol 103 (30) ◽  
pp. 6023-6029 ◽  
Author(s):  
Christian Boehme ◽  
Georges Wipff
Keyword(s):  
Theoretical Study ◽  
Binding Energies ◽  
Trivalent Lanthanide ◽  
Lanthanide Cations

scholarly journals Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

2011 ◽  
Vol 2011 ◽  
pp. 1-8
Author(s):  
J. M. Morbec ◽  
R. H. Miwa
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Binding Energies ◽  
Carbon Clusters ◽  
Sic Nanowires ◽  
Nanowire Surface ◽  
Nanowires Growth ◽  
Carbon Coated ◽  
Favorable Configuration ◽  
Small Clusters

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.

scholarly journals Interactions of Trivalent Lanthanide Cations with a New Hexadentate Di-Schiff Base: New Lanthanide(III) Complexes from (NE,N′E)-2,2′-(ethane-1,2-diylbis(oxy))bis(N-(pyridin-2-ylmethylene)ethanamine)

2010 ◽  
Vol 2010 ◽  
pp. 1-7 ◽  
Author(s):  
Mantha Tsiouri ◽  
Konstantina Skorda ◽  
Christos Papadimitriou ◽  
Yang Li ◽  
J. Derek Woollins ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Direct Reaction ◽  
The Novel ◽  
Trivalent Lanthanide ◽  
Lanthanide Cations ◽  
Oxygen Atoms

The novel lanthanide(III) complexes[Ln(NO3)2L](NO3)⋅3MeOH (Ln = La1, Pr2) and[Ln(NO3)3L](NO3)⋅2MeOH (Ln = Gd3, Yb4), where L = (NE,N′E)-2,2′-(ethane-1,2-diylbis(oxy))bis(N-(pyridin-2-ylmethylene)ethanamine), have been obtained by direct reaction of the Schiff base ligand and the corresponding hydrated lanthanide(III) nitrates in methanol. All complexes were characterized spectroscopically and thermogravimetrically. Complex4was also characterized with crystallographic studies: orthorhombic P212121,a=10.6683(14),b=13.4752(15),c=19.3320(26) Å. In the molecular structure of4, Yb(III) is surrounded by all donor atoms of the Schiff base (four nitrogen and two oxygen atoms) and four oxygen atoms belonging to two bidentate chelating nitrato ligands.

Theoretical study of the hydrogen-metal complex (H2-ML+) binding energies

1993 ◽  
Vol 97 (46) ◽  
pp. 11912-11920 ◽  
Author(s):  
Philippe Maitre ◽  
Charles W. Bauschlicher
Keyword(s):  
Metal Complex ◽  
Theoretical Study ◽  
Binding Energies
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