The F2B slab model weakens the oscillations and calculations on F2B model quickly converge. However, the F2B model leads to artificial narrowness of band gap. Besides, when the number of layers increases, surface energy obtained from all three slab models approaches similar values. In particular, values of surface energy from DFT calculations converge to the experimental range for all three slab models. | Cite this paper Vietnam J. Chem. 2023 61 5 563-570 Research article DOI Slab models of rutile TiO2 110 surface DFT and DFT U calculations Tran Thi Thoa1 Trang Thuy Nguyen2 Hoang Van Hung1 Nguyen Thi Minh Hue1 1 Faculty of Chemistry and Center for Computational Science Hanoi National University of Education 136 Xuan Thuy Cau Giay Hanoi 10000 Viet Nam 2 Key Laboratory for Multiscale Simulation of Complex Systems University of Science Vietnam National University Hanoi 19 Le Thanh Tong Hoan Kiem Hanoi 10000 Viet Nam Submitted August 18 2022 Revised October 3 2022 Accepted August 2 2023 Abstract The dependence of rutile TiO2 1 1 0 surface s structural and electronic properties on the number of layers has been carefully investigated with DFT and DFT Ud p approaches using three slab models. We have found that oscillations of surface energy electronic properties from DFT calculations on the three models are stronger than those from corresponding DFT Ud p calculations. The even-odd fluctuations were demonstrated to relate to over delocalization of electrons especially electrons in Ti 3d orbitals. The Ud p corrections in DFT Ud p enabled to restrict the oscillations. The F2B slab model weakens the oscillations and calculations on F2B model quickly converge. However the F2B model leads to artificial narrowness of band gap. Besides when the number of layers increases surface energy obtained from all three slab models approaches similar values. In particular values of surface energy from DFT calculations converge to the experimental range for all three slab models. Keywords. Rutile 1 1 0 surface surface energy atomic displacements band gap DFT DFT Ud p. 1. INTRODUCTION calculations are the same surface energy obtained A 1 1 0 surface is the thermodynamically most from different slab models converged to different stable crystal face of rutile TiO2 and gains a lot of values instead of the same or similar values. For attention of scientists. 1 Structural .
