A Computational Study on Structures, Stabilities and Electronic Properties of Trifluoromethyl Silsesquioxanes Si2nO3n(CF3)2n (n=1-5)

摘要：

　　Density functional theory (DFT) calculations were performed to investigate the structures of trifluoromethyl silsesquioxanes Si2nO3n(CF3)2n (n=l-5).Our study focuses on the structures,stabilities,and electronic properties of the trifluornmethyl silsesquioxanes.The large HOMO-LUMO gaps,which range from 5.38 to 8.02 eV,imply optimal electronic structures for these molecules.

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

作者: Shu-Yuan Yu Cheng-Gen Zhang Yalan Wang

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: the 2012 International Conference on Frontiers of Nanoscience and Technology(2012年纳米科学与技术国际会议(ICFNST 2012))

会议地点: 香港

会议语种:英文

页码: 91-94

在线出版日期: 2012-07-26（万方平台首次上网日期，不代表论文的发表时间）