CUED Publications database

Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO<inf>2</inf>

Deringer, VL and Csányi, G (2016) Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO<inf>2</inf>. Journal of Physical Chemistry C, 120. pp. 21552-21560. ISSN 1932-7447

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Abstract

© 2016 American Chemical Society. Titanium dioxide (titania, TiO 2 ) is a widely studied material with diverse applications. Here, we explore how pairwise and many-body descriptions of van der Waals dispersion interactions perform in atomistic modeling of the two most important TiO 2 polymorphs, rutile and anatase. In particular, we obtain an excellent description of both bulk structures from density-functional theory (DFT) computations with the many-body dispersion (MBD) method of Tkatchenko and co-workers coupled to an iterative Hirshfeld partitioning scheme ("Hirshfeld-I"). Beyond the bulk, we investigate the most important crystal surfaces, namely, rutile (110), (101), and (100) and anatase (101), (100), and (001). Dispersion has a highly anisotropic effect on the different (hkl) surfaces; this directly changes the predicted nanocrystal morphology as determined from Wulff constructions. The periodic DFT+MBD method combined with Hirshfeld-I partitioning appears to be promising for future large-scale atomistic studies of this technologically important material.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Div C > Materials Engineering
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:34
Last Modified: 17 Aug 2017 01:24
DOI: