Synthesis, crystal structure and DFT calculation of an energetic perchlorate amine salt

被引：6
|
作者：
Ma, Peng [1 ]
Zhang, Lin [1 ]
Zhu, Shunguan [1 ]
Chen, Houhe [1 ]
机构：
[1] Nanjing Univ Sci & Technol, Sch Chem Engn, Nanjing 210094, Peoples R China
来源：
JOURNAL OF CRYSTAL GROWTH | 2011年 / 335卷 / 01期
关键词：
Crystal growth; Crystal structure; DFT; Band structure; Density of states; THERMAL-DECOMPOSITION; COMPLEXES;
D O I：
10.1016/j.jcrysgro.2011.06.025
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The molecular and crystal structures of ethylenediamine triethylenediamine tetraperchlorate (SY) have been determined by XRD. The compound crystallizes in the orthorhombic system (space group Cmc21) with cell dimensions a=8.1030(16), b=24.725(5) and c=10.195(2) angstrom. Band structure and density of states (DOS) were calculated by a Dmol(3) method. The first principle tight-binding method within general gradient approximation (GGA) has been used to study the electronic band structure as well as density of states (DOS) and Fermi energy. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：70 / 74
页数：5
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