Structural properties of high-energy N12C6 molecules: Cyclic hexamers of NCN

被引：1

作者：

Ross, Nikko ^{[1
]}

Strout, Douglas L. ^{[1
]}

机构：

[1] Alabama State Univ, Dept Phys Sci, Montgomery, AL 36101 USA

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1074卷

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

Energetic molecules; Nitrogen; Density functional theory; Coupled-cluster theory; AB-INITIO; NITROGEN MOLECULES; STABILITY; CAGES; SURFACES; SINGLE; N-5(+); AZIDES;

D O I：

10.1016/j.comptc.2015.10.016

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：

Molecules with high nitrogen content are of interest for their potential as high-energy materials. However, many molecules with 100% nitrogen content are unstable and dissociate with low barriers, which limits practical applications. In the present study, cyclic hexamers of the basic unit NCN (70% nitrogen by mass) are studied to determine the structural features and bonding characteristics that lead to more stable molecules. Double- and triple-bonded NCN units are compared to determine which form of NCN contributes the greater stability. Theoretical calculations using density functional theory and couple-cluster theory are carried out on a series of N12C6 molecules to determine trends in stability. Energetic and structural trends, as well as differences between DFT and coupled-cluster theory, are calculated and discussed. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：194 / 197

页数：4

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