Published April 29, 2020 | Version v2
Dataset Open

B3LYP optimized Coordinates of Realistic Models of Amorphous Silica Material

Authors/Creators

  • 1. University of Torino

Contributors

  • 1. UAB

Description

The B3LYP/6-31G(d,p) optimized coordinates of the considered amorphous silica slabs are provided as CIF files in a zipped unique file. The user can extract the zip file and choose the silica model based on the hydroxyl group density. The user should acknowledge the main reference.

Please quote the associated paper: 

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations. P. Ugliengo, M. Sodupe, F. Musso, I.J. Bush, R. Orlando and R. Dovesi. Adv. Mater. 2008, 20, 4579-4583

https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.200801489

 

Files

silica_final_structures.zip

Files (33.2 kB)

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Additional details

Related works

Is referenced by
Journal article: 10.1002/adma.200801489 (DOI)

References

  • Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations. P. Ugliengo, M. Sodupe, F. Musso, I.J. Bush, R. Orlando and R. Dovesi. Adv. Mater. 2008, 20, 4579-4583