New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method

Qinggao Wang; Artem R Oganov; Qiang Zhu; Xiang-Feng Zhou

doi:10.1103/PhysRevLett.113.266101

New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method

Phys Rev Lett. 2014 Dec 31;113(26):266101. doi: 10.1103/PhysRevLett.113.266101. Epub 2014 Dec 24.

Authors

Qinggao Wang¹, Artem R Oganov², Qiang Zhu³, Xiang-Feng Zhou³

Affiliations

¹ Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region 141700, Russia and Department of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan Province 455000, People's Republic of China.
² Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region 141700, Russia and Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York 11794, USA and School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shanxi 710072, People's Republic of China.
³ Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York 11794, USA.

PMID: 25615358
DOI: 10.1103/PhysRevLett.113.266101

Abstract

Reconstructions of the (110) surface of rutile TiO2 (the dominant surface of this important mineral and catalyst) are investigated using the evolutionary approach, resolving previous controversies. Depending on thermodynamic conditions, four different stable reconstructions are observed for this surface. We confirm the recently proposed "Ti2O3-(1×2)" and "Ti2O-(1×2)" reconstructions and predict two new reconstructions "Ti3O2-(1×2)" and "Ti3O3-(2×1)," which match experimental results. Furthermore, we find that surface electronic states are sensitive to reconstructions and, therefore, depend on thermodynamic conditions.