Theoretical Insight into the Structure, Energetic Property and Thermal Stability of C6N6H12 Cages

Zhang, J.; Chen, G.; Gong, X.

dc.contributor.author	Zhang, J.
dc.contributor.author	Chen, G.
dc.contributor.author	Gong, X.
dc.date.accessioned	2018-07-12T13:31:10Z
dc.date.available	2018-07-12T13:31:10Z
dc.date.issued	2016-11
dc.identifier.citation	J Phys Chem Biophys 2016, Vol 6(5): 228	en_US
dc.identifier.issn	2161-0398
dc.identifier.uri	DOI: 10.4172/2161-0398.1000228
dc.identifier.uri	http://hdl.handle.net/123456789/1870
dc.description.abstract	Recent theoretical studies have identified carbon-nitrogen cages are potentially stable high energy density materials. Two such C6N6H12 cages were proposed and investigated using the density functional theory comparison with two similar common cage compounds hexaazaisowurtzitane and cubane. The structure and energetic property were researched. Stability is approached in two ways: (1) stability of one isomer versus another based on the relative energy, (2) thermal stability determined by the bond breaking energies. Taking into consideration of the stability and detonation performance, two C6N6H12 cages may be candidate as potential high energy density compounds.	en_US
dc.language.iso	en	en_US
dc.subject	Cage	en_US
dc.subject	Heat of formation	en_US
dc.subject	Strain energy	en_US
dc.subject	Detonation performance	en_US
dc.subject	Stability	en_US
dc.title	Theoretical Insight into the Structure, Energetic Property and Thermal Stability of C6N6H12 Cages	en_US
dc.type	Article	en_US