Hartree potentials and geometries of relaxed on-surface ice clusters in "Structure discovery in Atomic Force Microscopy imaging of ice"
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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.
创建时间：
2024-02-16
