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• W2398083334 abstract "The geometric and electronic structures of the ethylene oxide (EO) molecule adsorbed on Si(100)-[Formula: see text] surface were investigated by using the density-functional theory calculations. All possible adsorbed structures were considered and it was found that only four adsorption structures are stable. The calculations of the formation energy revealed the most stable conformation and demonstrated that the nature of Si–O bond significantly affects the stability of adsorption systems. The analysis of corresponding electronic structures showed that two adsorbed structures are still semiconductor compounds but the other two are not. In particular, the EO after adsorbing was found to be connected via a ring-opening reaction where the molecule forms a five-membered ring together with the surface of dimer silicon atoms, and the produced five-membered ring is almost perpendicular to the silicon surface." @default.
• W2398083334 created "2016-06-24" @default.
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• W2398083334 date "2016-07-20" @default.
• W2398083334 modified "2023-09-23" @default.
• W2398083334 title "Density-functional investigation of the geometric and electronic structure of ethylene oxide adsorbed on Si(100)" @default.
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• W2398083334 doi "https://doi.org/10.1142/s0217979216501162" @default.
• W2398083334 hasPublicationYear "2016" @default.
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