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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 535-537DFT Study on Structures, Stabilities and...

DFT Study on Structures, Stabilities and Electronic Properties of Tert-Butyl Silsesquioxanes Si_2nO_3n(CMe₃)_2n (n=1-6)

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Abstract:

Density functional theory (DFT) calculations were performed to investigate the structures of tert-butyl silsesquioxanes Si2nO3n(CMe3)2n (n=1-6). Our study focuses on the structures, stabilities, and electronic properties of the tert-butyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.68 to 6.99 eV, imply optimal electronic structures for these molecules.

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Advanced Engineering Materials II

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Periodical:

Advanced Materials Research (Volumes 535-537)

Pages:

1552-1555

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.535-537.1552

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Online since:

June 2012

Authors:

Cheng Gen Zhang, Shu Yuan Yu, Hai Mei Zhang

Keywords:

Density Function Theory (DFT), HOMO–LUMO Gaps, Tert-Butyl Silsesquioxanes

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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