Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole (DAT, CH 4 N 6 ) in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-311G\*\* level of theory. Relaxed crystal structure compares well with experiment
β¦ LIBER β¦
Ab initio Study of Electronic Structure and Properties in Crystalline 1,1,3,3,5,5-Hexaazidocyclotriphosphazene
β Scribed by Hui-Sheng HUANG; Jian-Guo ZHANG; Tong-Lai ZHANG; Li YANG; Hui-Hui ZHENG
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 801 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0256-7660
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