摘要
用量子化学方法中的密度泛函理论,在B3LYP/6-31G(d)水平上,采用模型化学方法和Gaussion03程序,计算由不同数目硅原子组成的一维量子线模型和二维网状模型分别吸附氢原子、氧原子、氧分子、硝酸根和高氯酸根的模型进行计算,考察各模型吸附前后的电子状态、能隙、原子电荷、键强等因素,计算结果表明:在吸附有不同原子、分子的多孔硅表面上,表面硅原子与内层硅原子间的化学键均被削弱,对于解释多孔硅的发光和爆炸性质有一定的理论指导意义.
With the methods of model chemistry and DFT calculation,we calculated the model of different number of silicon atoms,which consisted of one dimension quantum line and two dimension net model which of them adsorbed H,O,O2,NO-3,ClO-4,and then we analysed the factors of electron state,energy gap,atom charge and bond intensity on absorbing process of different models.The results showed that on the porous silicon surfaces with different atoms or molecules adsorbed,the chemical bond between the surface silicon atom with an inner layer of silicon atoms were weakened.The research was signficant to the explanation of light and explosion of porous silicon.
出处
《湖北大学学报（自然科学版）》
CAS
2012年第4期473-477,共5页
Journal of Hubei University：Natural Science
基金
国家自然科学基金(10476035)
中国工程物理研究院联合基金项目(10476035)
中央高校基本科研业务费(CDJX 122200 01)资助
关键词
多孔硅
吸附性能
量子化学
DFT
porous silicon
adsorption property
quantum chemistry
DFT
