Band Gap Energy of Periodic Anatase TiO2 System Evaluated with the B2PLYP Double Hybrid Functional
The electronic properties of anatase titanium dioxide (TiO2) materials are of paramount importance for photocatalytic application. Ab initio calculation is performed on anatase TiO2 with various cluster sizes and shape, using Gaussian 09 program employing the standard 6-311G(d) and 3-21G basis set....
| 發表在: | Malaysian Journal of Fundamental and Applied Sciences |
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| 主要作者: | |
| 格式: | Article |
| 語言: | English |
| 出版: |
Penerbit UTM Press
2024
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| 在線閱讀: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85184808190&doi=10.11113%2fmjfas.v20n1.3223&partnerID=40&md5=026f906401773dbc97d381646aac2aed |