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

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.

Theoretical study on structures, binding energies and vibrational spectra of M+(H2O)2Ar (M=Cu, Ag, Au)

2011 ◽  
Vol 963 (2-3) ◽  
pp. 290-293 ◽  
Author(s):  
XiuDan Song ◽  
YongFang Zhao ◽  
GuoHua Zhang ◽  
PingXia Zhang
Keyword(s):  
Vibrational Spectra ◽  
Theoretical Study ◽  
Binding Energies

scholarly journals Экситоны и трионы в двухслойных ван-дер-ваальсовых гетероструктурах

2019 ◽  
Vol 61 (11) ◽  
pp. 2234
Author(s):  
М.А. Семина
Keyword(s):  
Numerical Calculation ◽  
Variational Approach ◽  
Theoretical Study ◽  
Effective Interaction ◽  
Variational Calculation ◽  
Binding Energies ◽  
Charge Carriers ◽  
Electron Hole ◽  
Transitional Metal ◽  
Dielectric Contrast

The theoretical study of excitons and trions in bilayer structures based on transitional metal diсhalcogenides is carried out. The expressions for effective interaction between charge carriers in such a system with taking into account the dielectric contrast had been obtained. The simple and physically relevant trial functions for electron-hole complexes were suggested. The variational calculation of the dependences of exciton and trion binding energies on the interlayer separation was made with taking into account the details of the screening of the Coulomb interaction. The accuracy of the variational approach is validated by the direct numerical calculation of the exciton binding energy as a function of the interlayer distance.

scholarly journals Theoretical study of cobalt and nickel complexes involved in methyl transfer reactions: structures, redox potentials and methyl binding energies

2019 ◽  
Vol 30 (5) ◽  
pp. 1957-1970
Author(s):  
Patrycja Sitek ◽  
Aleksandra Chmielowska ◽  
Maria Jaworska ◽  
Piotr Lodowski ◽  
Marzena Szczepańska
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes ◽  
Binding Energies ◽  
Transfer Reactions ◽  
Redox Potentials ◽  
Methyl Transfer ◽  
Cobalt And Nickel
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