N4On(n=3~5) 团簇结构与分解机理的理论研究

doi:10.3976/j.issn.1002-4026.2012.04.005

J4 ›› 2012, Vol. 25 ›› Issue (4): 18-21.doi: 10.3976/j.issn.1002-4026.2012.04.005

N₄O_n(n=3~5) 团簇结构与分解机理的理论研究

胡峰¹，张涛^1,2，刘晓霞¹，赵新洲¹，马万勇¹，周建华¹

1.山东轻工业学院化学与制药工程学院，山东济南 250353; 2.山东淄博高新技术产业开发区环境保护管理处，山东淄博 255086

收稿日期:2012-05-09 出版日期:2012-08-20 发布日期:2012-08-20
通信作者: 周建华 E-mail:zhoujianhua4@163.com
作者简介:胡峰(1987-),女,硕士研究生，研究方向为计算化学。
基金资助:
山东省自然科学基金（Y2008B33）

Theoretical research on the structures and decomposition mechanism of N₄O_n(n=3~5) clusters

HU Feng¹, ZHANG Tao^1,2, LIU Xiao-Xia¹, ZHAO Xin-Zhou¹, MA Wan-Yong¹, ZHOU Jian-Hua¹

1.School of Chemistry and Pharmaceutical Engineering, Shandong Polytechnic University, Jinan 250353, China; 2.Environmental Protection Bureau, Zibo National High-tech Industrial Development Zone, Zibo 255086, China

Received:2012-05-09 Online:2012-08-20 Published:2012-08-20

摘要/Abstract

摘要：

采用密度泛函理论在B3LYP/6-31G*水平上对N₄O_n(n=3~4)团簇异构体的结构进行优化，得到了5种N₄O₃、5种N₄O₄，在能量方面探讨了其作为高能密度材料的可能性。采用3种密度泛函理论（DFT）方法B3LYP、BB1K、MPWB1K和6-31G*基组，找到了5个N₄O_n(n=3~5)团簇（N₄O₃中的A3、A4，N₄O₄中的B3、B4，N₄O₅中的Z8）分解反应的过渡态，并探讨了它们的分解反应机理；B3LYP方法的能垒明显比另两种方法低很多；BB1K和MPWB1K方法能垒很接近，结果比B3LYP方法可靠，是计算过渡态的较好方法。

关键词: N₄O_n(n=3~4)团簇, 高能密度材料, B3LYP/6-31G*, 能垒, 分解机理

Abstract:

We optimized possible geometrical structures of N₄O_n(n=3~4) clusters at the B3LYP/6-31G* level and obtained five isomers of N₄O₃ and N₄O₄. We also addressed the possibility of N₄O_n(n=3~4) clusters, high energy density materials. We further discovered five transitional states of the dissociation reaction of N₄O₃ (A3, A4), N₄O₄ (B3, B4) and N₄O₅ (Z8) clusters with functoinals B3LYP, BB1K and MPWB1K and the basis set 6-31G* and analyzed their composition mechanism. Energy barrier of functional B3LYP is much lower than that of the other two functionals. Energy barriers of functionals BB1K and MPWB1K are similar to each other and are more reliable than that of functional B3LYP. Therefore, functionals BB1K and MPWB1K are two better methods to calculate the transitional state.

Key words: N₄O_n(n=3~4) clusters, HEDM, B3LYP/6-31G*, energy barrier, decomposition mechanism

中图分类号:

胡峰，张涛，刘晓霞，赵新洲，马万勇，周建华. N₄O_n(n=3~5) 团簇结构与分解机理的理论研究[J]. J4, 2012, 25(4): 18-21.

HU Feng, ZHANG Tao, LIU Xiao-Xia, ZHAO Xin-Zhou, MA Wan-Yong, ZHOU Jian-Hua. Theoretical research on the structures and decomposition mechanism of N₄O_n(n=3~5) clusters[J]. J4, 2012, 25(4): 18-21.

N₄O_n(n=3~5) 团簇结构与分解机理的理论研究

Theoretical research on the structures and decomposition mechanism of N₄O_n(n=3~5) clusters

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