DFT Study on Structures, Stabilities and Electronic Properties of Bromo Silsesquioxanes Si_2nO_3nBr_2n (n=1-5)

Abstract:

Density functional theory (DFT) calculations were performed to investigate the structures of bromo silsesquioxanes Si2nO3nBr2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the bromo silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.43 to 6.62 eV, imply optimal electronic structures for these molecules.

• Periodical: Advanced Materials Research (Volumes 581-582)
• Pages: 349-352
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.581-582.349
• Online since: October 2012
• Authors: Shu Yuan Yu, Cheng Gen Zhang, Xu Yang
• Keywords: Bromo Silsesquioxanes, Density Function Theory (DFT), HOMO–LUMO Gaps

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