Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 9, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5042783
Keywords
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Funding
- National Science Foundation [1401533]
- Directorate For Engineering [1401533] Funding Source: National Science Foundation
- Div Of Civil, Mechanical, & Manufact Inn [1401533] Funding Source: National Science Foundation
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Amorphous TiO2 (a-TiO2) could offer an attractive alternative to conventional crystalline TiO2 phases for photocatalytic applications. However, the atomic structure of a-TiO2 remains poorly understood with respect to that of its crystalline counterparts. Here, we conduct some classical molecular dynamics simulations of a-TiO2 based on a selection of empirical potentials. We show that, on account of its ability to dynamically assign the charge of each atom based on its local environment, the second-moment tight-binding charge equilibration potential yields an unprecedented agreement with available experimental data. Based on these simulations, we investigate the degree of order and disorder in a-TiO2. Overall, the results suggest that a-TiO2 features a large flexibility in its local topology, which may explain the high sensitivity of its structure to the synthesis method being used. Published by AIP Publishing.
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