First Principles Study on the Structure and Electronic Properties of 2-Nitrimino-1-nitroimidazolidine

被引：6

作者：

Zhang, Hong ^{[1
]}

Xu, Lian-Jun ^{[1
]}

Zhang, Fu-Chun ^{[2
]}

Cheng, Xin-Lu ^{[3
]}

An, Guang-Wen ^{[1
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, Peoples R China

[2] Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China

[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 04期

关键词：

electronic structure; hydrogen bond; band gap; 2-nitrimino-1-nitroimidazolidine; BOND-DISSOCIATION ENERGIES; SENSITIVITY;

D O I：

10.1002/qua.21866

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The properties of 2-Nitrimino-1-nitroimidazolidine are calculated by using SIESTA code, which adopts the standard Kohn-Sham self-consistent density functional method in the local density approximation. The structures and electronic properties are analyzed, and the factors that affect the impact sensitivity are discussed based on the crystal structure, band energy, and projected density of state. The reason for the smaller impact sensitivity compared to RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) is also explored from several respects such as the weakest bond dissociation energy in single molecule, and hydrogen bond, band gap in the crystal. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 720-725, 2009

引用

页码：720 / 725

页数：6

共 25 条

[1]

[Anonymous], THERMAL DECOMPOSITIO

[2] Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods [J].

Fang-Pei, Zhang ;

Xin-Lu, Cheng ;

Zi-Jiang, Liu ;

Qi-Hong, Lou ;

Jun, Zhou ;

Zhi-Jiang, Wang .

JOURNAL OF HAZARDOUS MATERIALS, 2007, 147 (1-2) :658-662

[3] Design and synthesis of energetic materials [J].

Fried, LE ;

Manaa, MR ;

Pagoria, PF ;

Simpson, RL .

ANNUAL REVIEW OF MATERIALS RESEARCH, 2001, 31 :291-321

[4] Crystallisation of paracetamol (acetaminophen) in the presence of structurally related substances [J].

Hendriksen, BA ;

Grant, DJW ;

Meenan, P ;

Green, DA .

JOURNAL OF CRYSTAL GROWTH, 1998, 183 (04) :629-640

[5]

Ji GF, 2003, ACTA CHIM SINICA, V61, P1186

[6] RELATIONSHIP OF IMPACT SENSITIVITY WITH STRUCTURE OF ORGANIC HIGH EXPLOSIVES .2. POLYNITROAROMATIC EXPLOSIVES [J].

KAMLET, MJ ;

ADOLPH, HG .

PROPELLANTS AND EXPLOSIVES, 1979, 4 (02) :30-34

[7] THE NITRATION PRODUCTS OF 2-NITRAMINO-DELTA-2-1,3-DIAZACYCLOALKENES [J].

MCKAY, AF ;

WRIGHT, GF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1948, 70 (12) :3990-3994

[8]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

[9]

MURRAY JS, 1990, NATO ADV SCI I C-MAT, V309, P157

[10] Self-consistent order-N density-functional calculations for very large systems [J].

Ordejon, P ;

Artacho, E ;

Soler, JM .

PHYSICAL REVIEW B, 1996, 53 (16) :10441-10444

← 1 2 3 →