立方烷电子结构和光学性质的研究

Electronic Structure and Optical Properties of Cubane

为了全面了解立方烷的性质,本文利用CASTEP程序包基于密度泛函理论的交换关联函数(GGA)方法对立方烷的电子结构和光学性质进行研究。在计算的过程中首先优化立方烷的晶体结构并与实验值进行对比,结果符合很好。立方烷的能带带隙为5.453 ev,吸收系数最大峰值为2.509×105cm-1。然后又研究光学性质的吸收谱,反射谱和能量损失函数。

In order to know more properties of cubane, this paper have investigated the clectronical structure and optical properties of cubane based on the generalized gradient approximation （GGA） method. Firstly the crystal structure of cubane have been optimized in this paper and the results are well agreed with experimental value. The bandgap of cubane is 5. 453 ev ,and the maximum value of the absorption coefficient is 2. 509 × 10^5 cm ^-1. The absorption spectroscopy, reflectivity spectroscopy and loss function of Cs Hs.