Theoretical study of the structure, mechanism of detonation initiation and stability of transition metal carbohydrazide nitrates

Hui Sheng Huang; Tong Lai Zhang; Sheng Tao Zhang; Jian Guo Zhang; Xing Fa Wu; Jian Hua Xu

Theoretical study of the structure, mechanism of detonation initiation and stability of transition metal carbohydrazide nitrates

Hui Sheng Huang, Tong Lai Zhang^*, Sheng Tao Zhang, Jian Guo Zhang, Xing Fa Wu, Jian Hua Xu

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机电学院

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3 引用（Scopus）

摘要

The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide (CHZ) nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof (HSE) functional yields the most accurate geometry. The initiating reaction of detonation in [Mn(CHZ)₃](NO₃)₂ and [Zn(CHZ)₃](NO₃)₂ is the formation of NO ₃ radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled (3d⁵) and full-filled (3d¹⁰) electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.

源语言	英语
页（从-至）	1491-1496
页数	6
期刊	Jiegou Huaxue
卷	32
期	10
出版状态	已出版 - 15 10月 2013

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title = "Theoretical study of the structure, mechanism of detonation initiation and stability of transition metal carbohydrazide nitrates",

abstract = "The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide (CHZ) nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof (HSE) functional yields the most accurate geometry. The initiating reaction of detonation in [Mn(CHZ)3](NO3)2 and [Zn(CHZ)3](NO3)2 is the formation of NO 3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled (3d5) and full-filled (3d10) electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.",

keywords = "Density functional theory, Electronic structure, Energetic material, Mechanism of detonation initiation, Stability",

author = "Huang, {Hui Sheng} and Zhang, {Tong Lai} and Zhang, {Sheng Tao} and Zhang, {Jian Guo} and Wu, {Xing Fa} and Xu, {Jian Hua}",

year = "2013",

month = oct,

day = "15",

language = "English",

volume = "32",

pages = "1491--1496",

journal = "Jiegou Huaxue",

issn = "0254-5861",

publisher = "Fujian Institute of Research of the Structure of Matter",

number = "10",

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TY - JOUR

T1 - Theoretical study of the structure, mechanism of detonation initiation and stability of transition metal carbohydrazide nitrates

AU - Huang, Hui Sheng

AU - Zhang, Tong Lai

AU - Zhang, Sheng Tao

AU - Zhang, Jian Guo

AU - Wu, Xing Fa

AU - Xu, Jian Hua

PY - 2013/10/15

Y1 - 2013/10/15

N2 - The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide (CHZ) nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof (HSE) functional yields the most accurate geometry. The initiating reaction of detonation in [Mn(CHZ)3](NO3)2 and [Zn(CHZ)3](NO3)2 is the formation of NO 3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled (3d5) and full-filled (3d10) electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.

AB - The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide (CHZ) nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof (HSE) functional yields the most accurate geometry. The initiating reaction of detonation in [Mn(CHZ)3](NO3)2 and [Zn(CHZ)3](NO3)2 is the formation of NO 3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled (3d5) and full-filled (3d10) electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.

KW - Density functional theory

KW - Electronic structure

KW - Energetic material

KW - Mechanism of detonation initiation

KW - Stability

UR - http://www.scopus.com/inward/record.url?scp=84903599919&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:84903599919

SN - 0254-5861

VL - 32

SP - 1491

EP - 1496

JO - Jiegou Huaxue

JF - Jiegou Huaxue

IS - 10

ER -

Theoretical study of the structure, mechanism of detonation initiation and stability of transition metal carbohydrazide nitrates

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