Title of article :
Prediction of a stable free standing nitrogen oligomer
Author/Authors :
Owens، نويسنده , , Frank J.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2011
Abstract :
Density Functional Theory is used to predict the possibility of a double chain nitrogen oligomer. Calculation of the frequencies of the normal modes for various chain lengths show no negative frequencies indicating the structures are stationary states. The calculations indicate that this nitrogen oligomer can exist without the need to be stabilized inside carbon nanotubes or between graphene planes as has been predicted for other forms of nitrogen oligomers. It is also predicted that the oligomer is semiconducting. The calculations also show that the material is quite stable and on decomposition to n[N2] is more exothermic than any existing energetic material.
Keywords :
Density functional theory , Bond dissociation energy , Band gap , energy output , Nitrogen oligomer , Frequencies of normal modes
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry