DFT Study on Structures, Stabilities and Electronic Properties of Bromo Silsesquioxanes Si2nO3nBr2n (n=1-5)

摘要：

　　Density functional theory (DFT) calculations were performed to investigate the structures of bromo silsesquioxanes Si2nO3nBr2n (n=1-5).Our study focuses on the structures,stabilities,and electronic properties of the bromo silsesquioxanes.The large HOMO-LUMO gaps,which range from 4.43 to 6.62 eV,imply optimal electronic structures for these molecules.

关键词： bromo silsesquioxanes HOMO-LUMO gaps density functional theory

作者: Shu-Yuan Yu Cheng-Gen Zhang Xu Yang

作者单位: Department of Chemistry and Material Science, Langfang Normal College, Langfang 065000, China Department of Chemistry and Material Science, Langfang Normal College, Langfang 065000, China;Colleg

会议类型: 国际会议

会议名称: 2012 International Conference on Chemical Engineering,Metallurgical Engineering and Metallic Materials(2012化工、冶金和金属材料国际会议(CMMM2012))

会议地点: 昆明

会议语种:英文

页码: 349-352

在线出版日期: 2012-10-12（万方平台首次上网日期，不代表论文的发表时间）