Electric-field-induced structural and electronic changes and decomposition of an energetic complex: a computational study on zinc carbohydrazide perchlorate crystals

Periodic first-principle calculations have been performed to study the effects of electric field on the geometric and electronic structures and decomposition mechanism of crystalline zinc carbohydrazide perchlorate (ZnCP). The results show that the influences of external electric field on the crysta...

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Veröffentlicht in:	RSC advances 2015-01, Vol.5 (29), p.2261-2268
Hauptverfasser:	Li, Zhimin, Huang, Huisheng, Zhang, Tonglai, Zhang, Guoqing, Zhang, Fulan
Format:	Artikel
Sprache:	eng
Schlagworte:	Covalent bonds Crystal structure Decomposition Electric fields Electronics Perchlorates Styphnates Zinc
Online-Zugang:	Volltext
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