[DATASET] Crystalike - Hydrated titania nanostructures
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下载链接：
https://zenodo.org/record/14861631
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资源简介：
Paper: Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles
Citation: Nanoscale, 2023,15, 4809-4820
Description of files:
Running codes
Examples how run optimization calculations with FHI-aims (.in) and MD simulations with GULP (.gin)
ZIP files
outputs. They correspond to the output files obtained from FHI-aims calculations for two (TiO2)35 families, annealed/espherical systems and faceted ones.
structures. These are the optimized structures of each family at different degree of hydroxylation
创建时间：
2025-04-10
