Monomeric and self-assembled crystal phases of TNBT

被引：0

作者：

YunHui Wu ^{[1
]}

HuaBei You ^{[1
]}

WeiKai Cui ^{[1
]}

ZhiQian Cao ^{[1
]}

Xiao Dong ^{[1
]}

ZiHui Meng ^{[1
]}

Ming Huang ^{[2
]}

机构：

[1] School of Chemistry and Chemical Engineering,Beijing Institute of Technology

[2] Institute of Chemical Materials,China Academy of Engineering

来源：

Rare Metals | 2024年 / 43卷 / 10期

关键词：

D O I：

暂无

中图分类号：

TQ560.1 [基础理论];

学科分类号：

摘要：

<正>（3,3′,5,5′-Tetranitro-4,4′-bi-1,2,4-Triazole） TNBT was designed and predicted more than three decades ago as a high energy material.As with many other designed molecules,TNBT has not been successfully synthesized and has not been computationally studied in detail.In this work,theoretical calculations at density functional theory （DFT）level of theory were carried out for both the gas phase molecule and its possible bulk crystal phases.Unimolecular （DFT） computations show that TNBT is comparable to CL-20 with high bulk density,

引用

页码：5442 / 5448

页数：7

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