Dataset

HCB_Montmorillonite_Adsorption


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Name :
HCB_Montmorillonite_Adsorption
Authors :
Daniel Tunega, Peter Grančič, Martin H. Gerzabek, Leonard Böhm
Description :
Density functional theory study of the adsorption of hexachlorobenzene (C6Cl6, HCB) on a montmorillonite clay surface and the effect of partial hydration, with explicit co-adsorbed water molecules. Each configuration is a VASP geometry optimization of an HCB molecule (with water) on a montmorillonite slab; all ionic relaxation steps are included. The dataset also contains the isolated montmorillonite-slab and HCB-molecule reference calculations used to evaluate interaction energies. Calculations used VASP 6.2.0 with the PBE functional, the Tkatchenko-Scheffler dispersion correction with iterative Hirshfeld partitioning (IVDW=21), Gaussian smearing (ISMEAR=0), and Gamma-point Brillouin-zone sampling.
DOI :
https://doi.org/None https://commons.datacite.org/doi.org/None
Cite As :
Tunega, D., Grančič, P., Gerzabek, M. H., and Böhm, L. "HCB Montmorillonite Adsorption." ColabFit, 2026. https://doi.org/None.
ColabFit ID :
DS_7csieki2zban_0
Extended ID :
HCB_Montmorillonite_Adsorption__Tunega-Grancic-Gerzabek-Bohm__DS_7csieki2zban_0
Date Added :
2026-06-03
License :
CC-BY-4.0
Downloads :
0
Num. Configurations :
9,929
Num. Atoms :
3,551,246
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Al (9.18%) C (1.73%) Ca (0.62%) Cl (1.73%) F (0.02%) Fe (0.04%) H (11.55%) Mg (0.62%) Na (0.06%) O (56.58%) Si (17.87%)
Methods :
DFT-PBE
Software :
VASP 6.2.0
Data Source Link :
https://doi.org/10.5281/zenodo.18868464
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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