Band Gap Energy of Periodic Anatase TiO2 System Evaluated with the B2PLYP Double Hybrid Functional

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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....

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Bibliographic Details
Published in:	Malaysian Journal of Fundamental and Applied Sciences
Main Author:	Alias S.H.; Razak F.I.A.; Chandren S.; Leaw W.L.; Sahnoun R.; Nur H.
Format:	Article
Language:	English
Published:	Penerbit UTM Press 2024
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85184808190&doi=10.11113%2fmjfas.v20n1.3223&partnerID=40&md5=026f906401773dbc97d381646aac2aed

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