Hartree potentials and geometries of relaxed on-surface ice clusters in "Structure discovery in Atomic Force Microscopy imaging of ice"

Hartree potentials and geometries of relaxed on-surface ice clusters in "Structure discovery in Atomic Force Microscopy imaging of ice"

Description

Hartree potentials and geometries of on-surface DFT-relaxed ice clusters used in the paper "Structure discovery in Atomic Force Microscopy imaging of ice". The data are saved in a compressed .tar.gz archive. The unpacked archive contains the data for each ice cluster in the .xsf format. The density functional theory (DFT) calculations were done using the Vienna Ab-initio Simulation Package with the optB86b-vdW density functional.
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Year of publication

2023

Authors

Department of Applied Physics

Fabio Priante - Creator

Niko Oinonen Orcid -palvelun logo - Creator

Zenodo - Publisher

Other information

Fields of science

Physical sciences

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)