C_4O_7团簇的密度泛函理论研究

Density Functional Theory Study on C_4O_7 Cluster

利用理论计算方法设计高能量密度材料(HEDM)分子是目前材料科学领域的研究热点之一。本文利用密度泛函理论(DFT)在B3LYP/6-31G(d)水平上对C4O7团簇异构体几何结构进行优化,找到了C4O7团簇的27种稳定结构。以一个C4O7团簇分子分解为3个CO2和一个CO计算,C4O7团簇分子的解离能在7.312×103～2.958×103kJ/kg之间,放出的能量较多,是用做高能量密度材料的潜在资源。

In recent years, many scientists studied the high energy density materials （HEDM） using theoretical calculation method. In this paper, the geometrical structures of C4O7 cluster were optimized at the B3LYP/6-31g（d） level and 27 stable isomers of C4O7 were found. The computational results show that the dissociation energies of C4O7 isomers relative to 3CO2 ＋ CO are between 7.312×10^3 and 2.958×10^3kJ/kg. It can be seen that the dissociation energies of C4O7 cluster are quite large , therefore, they can used as the high energy density materials.