DFT Study on Structures, Stabilities and Electronic Properties of Tert-Butyl Silsesquioxanes Si2nO3n(CMe3)2n (n=1-6)
2012 ◽
Vol 535-537
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pp. 1552-1555
Keyword(s):
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.
2012 ◽
Vol 581-582
◽
pp. 349-352
2012 ◽
Vol 503-504
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pp. 450-454
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2012 ◽
Vol 190-191
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pp. 405-408
2012 ◽
Vol 528
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pp. 91-94
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2012 ◽
Vol 548
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pp. 281-285
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2019 ◽
Vol 21
(6)
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pp. 3227-3241
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