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.