硝酸钆与多孔硅爆炸反应的机理分析  

Analysis of Mechanism of Gadolinium Nitrate and Porous Silicon Explosion Reaction

作　　者：余毅[1,2] 张变霞[1] 杨春[1,3] 梁晓琴[1] 

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066 [2]四川师范大学学报(自然科学版)编辑部,四川成都610066 [3]四川师范大学可视化计算与虚拟现实省重点实验室,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2013年第3期417-419,共3页Journal of Sichuan Normal University（Natural Science）

基　　金：国家自然科学基金(50942025和51172150)资助项目

摘　　要：采用基于第一原理计算的DMol3程序,对硝酸钆的结构和性质进行了理论研究,同时探讨了硝酸钆与多孔硅爆炸可能的机理.计算结果表明,基于硝酸钆的几何结构及Mulliken布居分析,推知硝酸钆易于热解产生NO2气体及含能较高的不稳定中间体;且由前线轨道分析得知硝酸钆分子LUMO主要由钆原子5d轨道组成,因此钆原子易接受配体,这2个因素可能是促成硝酸钆与多孔硅爆炸的主要原因.为进一步研究硝酸盐与多孔硅的爆炸提供了理论参考.The structure and properties of gadolinium nitrate have been performed with ab initio calculation by means of materials studio 4.0 package and using DNP basis set. At the same time, we have discussed explosion mechanism of gadolinium nitrate and por- ous silicon. The calculated results show that gadolinium nitrate will produce NO2 gas during the thermal decomposition in terms of the analysis of geometry structure and Mulliken populations. By analyzing the Frontier orbital, it is known that the 5d orbital of gadolinium atom composes the LUMO of gadolinium nitrate and gadolinium atom easily accepts ligands. We conclude that the two above amen- tioned factors contribute to explosion between gadolinium nitrate and porous silicon. The investigation may provide theorltical reference for the study of explosion between porous silicon and gadolinium nitrate.

关 键 词：硝酸钆 分子结构和性质 量子化学计算 

分 类 号：O561.1[理学—原子与分子物理] O641.121[理学—物理]