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.
Show moreYear of publication
2023
Authors
Zenodo - Publisher
Other information
Fields of science
Physical sciences
Open access
Open
License
Creative Commons Attribution 4.0 International (CC BY 4.0)