A Computational Study on Structures, Stabilities and Electronic Properties of Trifluoromethyl Silsesquioxanes Si_2nO_3n(CF₃)_2n (n=1-5)

Abstract:

Density functional theory (DFT) calculations were performed to investigate the structures of trifluoromethyl silsesquioxanes Si_2nO_3n(CF₃)_2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the trifluoromethyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.38 to 8.02 eV, imply optimal electronic structures for these molecules.

• Periodical: Advanced Materials Research (Volume 528)
• Pages: 91-94
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.528.91
• Online since: June 2012
• Authors: Shu Yuan Yu, Cheng Gen Zhang, Ya Lan Wang
• Keywords: Density Function Theory (DFT), HOMO–LUMO Gaps, Trifluoromethyl Silsesquioxanes

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