Published February 10, 2025
| Version v1
Dataset
Open
[DATASET] (TiO2)84 LIGAND DIPOLE EFFECT
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1.
Universitat de Barcelona
- 2. University of Barcelona
Description
Article: Impact of Surface Hydroxylation on the Structural and Electronic Properties of 2–3.5 nm Diameter Crystalline and Amorphous Titania Nanoparticlesç
Cite: J. Phys. Chem. C 2025, 129, 6, 3299–3309
DATASET description
Examples to perform optimization of structure with FHI-aims (.in) and GULP (.gin)
Optimized structures located in structures_xyz.zip and the outputs of calculations in structures_out.zip
Files
files_followUP_84units_JPCC.zip
Additional details
Funding
- Agencia Estatal de Investigación
- (EXCILIGHT) Excited states dynamics of TiO2 nanostructures: Towards engineering enhanced photocatalytic activity under sunlight PID2020-115293RJ-I00