Published April 9, 2025
| Version v1
Dataset
Open
[DATASET] C-doped TiO2 Nanostructures
Authors/Creators
- 1. University of Barcelona
- 2. Institute of Theoretical and Computational Chemistry
Description
The data compiled in thsi folder correspond to a project published in Phys. Chem. Chem. Phys. (DOI: https://doi.org/10.1039/D2CP02455A). This is a computational study using DFT as implemented in FHI-aims.
The attached files are:
control.in - technical aspect to run calculations with FHI-aims
.out files - outputs of the optimization
.in files - relaxed structures
The notation employed is associated with the place where the doping is carried out. Further details can be found in the manuscript
Files
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Additional details
Funding
- Agencia Estatal de Investigación
- (EXCILIGHT): Excited States Dyanmics of TiO2 Nanostructures: Towards Engineering Enhanced Photocatalytic Activity Under Sunlight PID2020-115293RJ-I00
References
- 10.1039/D2CP02455A