Structures,Stabilites and Electronic Properties of Phenyl Silsesquioxanes Si2nO3nPh2n (n=1-5):A DFT Study

摘要：

　　Density functional theory (DFT) calculations are performed to investigate the structures of phenyl silsesquioxanes Si2nO3nPh2n (n=1-5).Our study focuses on the structures,stabilities,and electronic properties of the phenyl silsesquioxanes.The large HOMO-LUMO gaps,which range from 5.14 to 6.30 eV,imply optimal electronic structures for these molecules.The energy differences between the possible conformers of same size phenyt silsesquioxanes are small.

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

作者: Shu-Yuan Yu Ze-Min Chen Cheng-Gen Zhang Yufang Ma

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 2012 2nd International Conference on Frontiers of Manufacturing Science and Measuring Technology (第二届制造科学与检测技术国际会议(ICFMM 2012))

会议地点: 西安

会议语种:英文

页码: 450-454

在线出版日期: 2012-06-12（万方平台首次上网日期，不代表论文的发表时间）