Positively charged carbon vacancy in three inequivalent lattice sites of6H−SiC: Combined EPR and density functional theory study

2005 ◽  
Vol 71 (12) ◽  
Author(s):  
V. Ya. Bratus’ ◽  
T. T. Petrenko ◽  
S. M. Okulov ◽  
T. L. Petrenko
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Carbon Vacancy ◽  
Positively Charged

Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 27447-27451 ◽  
Author(s):  
Maitreyi Robledo ◽  
Sergio Díaz-Tendero ◽  
Fernando Martín ◽  
Manuel Alcamí
Keyword(s):  
Density Functional Theory ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Positively Charged

In this work we present a density functional theory study of the interaction between a positively charged exohedral metallofullerene and several hydrogen molecules.

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