A Computational Study on Structures,Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

摘要：

　　Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5).Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes.The large HOMO-LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

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

作者: Cheng-Gen Zhang Shu-Yuan Yu Zongji Cao

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;College o

会议类型: 国际会议

会议名称: the 3nd International Conference on Digital Manufacturing & Automation (第三届数字制造与自动化国际会议(ICDMA 2012))

会议地点: 桂林

会议语种:英文

页码: 405-408

在线出版日期: 2012-08-01（万方平台首次上网日期，不代表论文的发表时间）