Theoretical study of the decomposition mechanism of a series of group III triazides X(N3)3 (X = B, Al, Ga)

• Published in: International journal of quantum chemistry Vol. 115; no. 2; pp. 68 - 76
• Main Authors: Ping Cheng, Li, Li Wang, Jing, Xin Sun, Ying
• Format: Journal Article
• Language: English
• Published: Hoboken Blackwell Publishing Ltd 15.01.2015; Wiley Subscription Services, Inc
• Subjects: Chemistry; decomposition mechanism; density functional theory; group III triazides; high energy density materials; Physical chemistry; potential energy surface; Quantum physics

Density functional theory method is used to examine a series of group III triazides X(N3)3 (X = B, Al, Ga). These compounds, except for the C3h planar B(N3)3 and Al(N3)3, are first reported here. C3h planar structures are the most energetically favored for all singlet X(N3)3 systems. Potential‐energ...