C_3O_(3-5)团簇结构与分解机理的理论研究  

A Theoretical Study On Structures And Dissociation Mechanism Of C_3O_(3-5) Cluster

作　　者：胡峰[1] 张涛[1,2] 刘晓霞[1] 周利平[3] 马万勇[1] 周建华[1] 

机构地区：[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 [3]山东轻工业学院图书馆,山东济南250353

出　　处：《山东轻工业学院学报（自然科学版）》2012年第3期49-51,共3页Journal of Shandong Polytechnic University

基　　金：山东省自然科学基金(Y2008B33)

摘　　要：本文利用密度泛函理论在B3LYP/6-31G*水平上对C3O3-5团簇的结构进行优化,得到了2种C3O3、5种C3O4、8种C3O5的稳定构型,在能量方面探讨了其作为高能密度材料的可能性;找到了3个团簇(C3O4中的B1、C3O5中的C1和C6)分解反应的过渡态,探讨了它们的分解反应机理。3个分解反应的能垒分别为88.846 kJ/mol,114.398 kJ/mol,6.585 kJ/mol。C6能垒很低,构型不稳定。In this paper, possible geometrical structures of C3 03.5 cluster were optimized at the B3LYP/6 - 31G ＊ level and stable formation of two C3 03, five C3 O4, eight C3 05 stable isomers was found. The possibility of C3 03.5 cluster as HEDM were discussed in energy area, and three transition states of dissociation reaction of C3 04 （ B1 ） and C3 05 （ Cland C6 ） cluster were found, and the dissociation mechanism was analyzed. The computational results show that the energy barriers of three dissociation reactions are 88. 846 kJ/mol, 114. 398 kJ/mol, 6. 585 kJ/mol. The energy barrier of C6 is very low, indicating C6 is not very stable.

关 键 词：C3O3-5团簇 高能密度材料 B3LYP 6-31G＊ 分解机理 

分 类 号：O64[理学—物理化学]