Structures, Stabilites and Electronic Properties of Phenyl Silsesquioxanes Si2nO3nPh2n (n=1-5): A DFT Study
2012 ◽
Vol 503-504
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pp. 450-454
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Keyword(s):
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.
2012 ◽
Vol 535-537
◽
pp. 1552-1555
2012 ◽
Vol 581-582
◽
pp. 349-352
2012 ◽
Vol 190-191
◽
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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