scholarly journals A Density Functional Theory Study of Adsorption States of Hydrogen Molecules on Ice Surfaces

2017 ◽  
Vol 60 (7) ◽  
pp. 249-255 ◽  
Author(s):  
Yuji KUNISADA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Ice Surfaces

scholarly journals Density-Functional Theory Study of Hydrogen Induced Platelets in Silicon

2011 ◽  
Vol 1370 ◽  
Author(s):  
Liviu Bîlteanu ◽  
Jean-Paul Crocombette
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Stable Configuration ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
The One ◽  
Infinite Planar

ABSTRACTIn this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the relaxed platelet structures and the comparison of their energy with the one of hydrogen molecules dissolved in silicon we were able to evidence several features. A planar arrangement of hydrogen atoms inserted in the middle of Si-Si bonds proves unstable and Si bonds must be broken for the platelet to be stable. In the (100) plane the most stable configuration is the one with two Si-H bonds (a so-called SiH2 structure). It is possible to generate SiH3 structures which are more stable than hydrogen dissolved in Si bulk but less than SiH2 structures but SiH1 or SiH4 sometimes observed in experiments prove unstable.

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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