On the isomerization and dissociation of nitramide encapsulated inside an armchair (5,5) single-walled carbon nanotube

Article ID	Journal	Published Year	Pages	File Type
7923630	Materials Chemistry and Physics	2011	7 Pages	PDF

Abstract

âº We investigate the decomposition reactions of nitramide (NA) encapsulated inside CNT(5,5). âº CNT(5,5) can promote the N-N bond dissociation and the nitro-nitrite isomerization of NA but hinder the H-migration reaction. âº H-migration reaction could compete vigorously with the N-N bond dissociation for the encapsulated NA. âº The relative energies of the intermediates formed by the isomerization and dissociation of NA were modified by the CNT(5,5).

Keywords

Dissociation ONIOM Isomerization Carbon nanotube Encapsulation

Related Topics

Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials

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On the isomerization and dissociation of nitramide encapsulated inside an armchair (5,5) single-walled carbon nanotube

Authors

Luoxin Wang, Changhai Yi, Hantao Zou, Jie Xu, Weilin Xu,