Ⅱ-Ⅵ族化合物CdS和CdSe的两体相互作用势研究

Study of interaction potential for Ⅱ-Ⅵ Compounds CdS and CdSe

利用基于第一性原理的Hartree-Fork(HF)方法和密度泛函理论(density functional theory,DFT)研究了Ⅱ-Ⅵ族化合物CdS和CdSe的两体相互作用势.运用Gaussian 03程序,分别选择了HF方法和基于DFT的BLYP方法进行计算,均得到了良好的两体相互作用势曲线.并通过对两种计算得到的CdS和CdSe结合能与标准的键离解能进行比较,发现利用基于DFT的BLYP方法进行计算得到的结果较为理想,而采用HF方法则存在一定误差,对造成这种误差的原因也进行了详细分析.

The interaction potentials of Ⅱ-Ⅵ Compounds CdS and CdSe are studied by Hartree-Fork （HF）method of first principle and density functional theory（DUF）. The interaction potentials are calculated by HF method and BLYP method （based on DUF） of Gaussian 03 program and obtain favorable potential - distance curve. The binding energy obtained form the two methods are compared with the standard bond dissociation energy and the results of using BLYP method are better. Analysis of errors are still done in this article.