[1]李 佐,廖大麟,罗树常,等.含能材料HBT中氢键相互作用的第一性原理研究[J].四川师范大学学报(自然科学版),2017,(04):511-515.[doi:10.3969/j.issn.1001-8395.2017.04.014 ]
 LI Zuo,LIAO Dalin,LUO Shuchang,et al.A First-principles Investigation on the Hydrogen Bond Interaction in HBT Energetic Material[J].Journal of SichuanNormal University,2017,(04):511-515.[doi:10.3969/j.issn.1001-8395.2017.04.014 ]
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含能材料HBT中氢键相互作用的第一性原理研究()
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《四川师范大学学报(自然科学版)》[ISSN:1001-8395/CN:51-1295/N]

卷:
期数:
2017年04期
页码:
511-515
栏目:
基础理论
出版日期:
2017-04-30

文章信息/Info

Title:
A First-principles Investigation on the Hydrogen Bond Interaction in HBT Energetic Material
文章编号:
1001-8395(2017)04-0511-05
作者:
李 佐1 廖大麟1 罗树常1 程新路2
1. 贵州工程应用技术学院 理学院, 贵州 毕节 551700;
2. 四川大学 原子与分子物理研究所, 四川 成都 610065
Author(s):
LI Zuo1 LIAO Dalin1 LUO Shuchang1 CHENG Xinlu2
1. College of Science, Guizhou University of Engineering Science, Bijie 551700, Guizhou;
2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan
关键词:
电子性质 氢键 布局分析
Keywords:
electronic properties hydrogen bond population analysis
分类号:
O561.4
DOI:
10.3969/j.issn.1001-8395.2017.04.014
文献标志码:
A
摘要:
通过第一性原理研究单斜结构的5,5'-双四唑肼(HBT)晶体的能带结构和态密度,分析氢键相互作用.5,5'-双四唑肼晶体拥有4.01 eV左右的直接带隙,能量带隙较宽.通过分态密度分析碳原子和氮原子的p轨道电子和氢原子的s轨道电子的分布特征,结果表明5,5'-双四唑肼晶体内部存在分子间和分子内部的NH…N氢键相互作用.同时对氢键的Mulliken布局分布进行讨论.
Abstract:
A theoretical study of electronic properties of the monoclinic 5,5'-Hydrazinebistetrazole(HBT)is performed using density functional theory. The band structure and the total density of state are presented. The bands of HBT crystal are very flat with energy gap about 4.01 eV. The atomic orbit projected density of states from p-type orbit of C,N and s-type orbit of H are addressed. It shows that the structure of HBT crystal possesses NH…N intermolecular and intramolecular hydrogen bond interaction by analyzing the projected density of states. The Mulliken population analysis on atomic charges is also discussed.

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备注/Memo

备注/Memo:
收稿日期:2016-11-14
基金项目:国家自然科学基金(11504153)和贵州省科技厅联合基金(黔科合LH字[2014]7525)
第一作者简介:李 佐(1983—),男,讲师,主要从事含能材料性质的研究,E-mail:lizuo@gues.edu.cn
更新日期/Last Update: 2017-04-30