Computational study on pure n8 as high energy density materials

被引：0

作者：

Gao, Yuan ^{[1
]}

Jiang, Wei ^{[1
]}

Wang, Xiao-Lin ^{[1
]}

Zhao, Xiao-Lei ^{[2
]}

机构：

[1] School of Chemistry, Beijing Institute of Technology, Beijing, China

[2] School of Physics and Chemistry, Henan Polytechnic University, Jiaozuo, China

来源：

BioTechnology: An Indian Journal | 2014年 / 10卷 / 12期

关键词：

Electronic structure - Electrostatics - Isomers - Quantum chemistry;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Six novel N8 structures are devised and fully optimized by high-precision quantum chemical calculations. Their thermal stabilities are analyzed in terms of molecular electronic structures, the Wiberg bond index, frontier orbital energies, heat of formation and molecular electrostatic potential. The results show that the fused aromatic ring structure is more stable than cage structure. Compared to RDX and HMX explosives, six N8 isomers are better to be good potential high energy density materials. © Trade Science Inc.

引用

页码：6696 / 6700