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Title: Theoretical study of structures and properties of some silole compounds
Authors: Tran, Ngoc Dung
Nguyen, Van Trang
Tran, Thi Thoa
Phan, Thi Thuy
Dinh, Thi Mai Thanh
Nguyen, Thi Minh Hue
Keywords: Siloles
Density Functional Theory (DFT)
Semiconductor and luminescence
Issue Date: 2020
Series/Report no.: Vietnam Journal of Chemistry;Vol. 58 No. 02 .- P.212-220
Abstract: Structures and properties of some oligomer silole compounds have been studied using the Density Functional Theory (DFT) at B3LYP/6-31++G(d,p) levels. We have identified 32 stable geometries with some important properties such as band gap, UV-Vis spectroscopy. The band gaps of these siloles range from 2.0 to 3.0 eV, which can promise that the siloles are potential materials for semiconductor and luminescence.
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

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