Structures, Stabilites and Electronic Properties of Phenyl Silsesquioxanes Si₂nO_3nPh_2n (n=1-5): A DFT Study

Abstract:

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 phenyl silsesquioxanes are small.

• Periodical: Advanced Materials Research (Volumes 503-504)
• Pages: 450-454
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.503-504.450
• Online since: April 2012
• Authors: Shu Yuan Yu, Ze Min Chen, Cheng Gen Zhang, Yu Fang Ma
• Keywords: Density Function Theory (DFT), HOMO-LUMO Gaps, Phenyl Silsesquioxanes

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