Program

P.32 -- Poster, NCTP-40

Date: Monday, 27 July 2015

Time: 14h00 - 15h30

Surface Properties of TiO2 from Self-Consistent-Charge Density Functional Tight Binding

Huynh Anh Huy (1), Vien Tuan Anh (1), Nguyen Vy Khuong (1), Le Thi Cam Loan (2)

(1) Can Tho University, (2) Tra Vinh University

Anatase and rutile TiO2 surfaces have been investigated with a computationally efficient semiempirical tight binding method: self-consistent-charge density functional tight binding (SCC-DFTB). SCC-DFTB predicts a band gap of anatase TiO2 surface of 2.3 eV comparing with one of rutile TiO2 surface of 1.9 eV. The OH group has been found when hydrogen adsorbed on the anatase (001) surface and water molecules on rutile (110) surface.

Presenter: Viên Tuấn Anh