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https://dspace.ctu.edu.vn/jspui/handle/123456789/33401| 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) HOMO-LUMO 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. |
| URI: | https://dspace.ctu.edu.vn/jspui/handle/123456789/33401 |
| ISSN: | 2525-2321 |
| Appears in Collections: | Vietnam Journal of Chemistry |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| _file_ Restricted Access | 2.71 MB | Adobe PDF | ||
| Your IP: 18.117.91.116 |
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