Computational study on pure n8 as high energy density materials

Yuan Gao; Wei Jiang; Xiao Lin Wang; Xiao Lei Zhao

Computational study on pure n₈ as high energy density materials

Yuan Gao, Wei Jiang, Xiao Lin Wang^*, Xiao Lei Zhao

^*此作品的通讯作者

化学与化工学院

科研成果: 期刊稿件 › 文章 › 同行评审

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.

源语言	英语
页（从-至）	6696-6700
页数	5
期刊	BioTechnology: An Indian Journal
卷	10
期	12
出版状态	已出版 - 1 11月 2014

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引用此

Gao, Y., Jiang, W., Wang, X. L., & Zhao, X. L. (2014). Computational study on pure n₈ as high energy density materials. BioTechnology: An Indian Journal, 10(12), 6696-6700.

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abstract = "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.",

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AU - Gao, Yuan

AU - Jiang, Wei

AU - Wang, Xiao Lin

AU - Zhao, Xiao Lei

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PY - 2014/11/1

Y1 - 2014/11/1

N2 - 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.

AB - 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.

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KW - High energy density materials

KW - Molecular electrostatic potential

KW - Thermal stability

KW - Wiberg bond index

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Computational study on pure n8 as high energy density materials

摘要

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引用此

Computational study on pure n₈ as high energy density materials