Data for paper "Competitive metal-coordination of hexaaminotriphenylene on Cu(111) by intrinsic copper versus extrinsic nickel adatoms"
datasetposted on 20.12.2018, 13:24 authored by Natalia MartsinovichNatalia Martsinovich
Optimised atomic coordinates for the calculated structures reported in the paper "Competitive metal-coordination of hexaaminotriphenylene on Cu(111) by intrinsic copper versus extrinsic nickel adatoms":
- .xyz files for non-periodic systems (isolated molecules and oligomers);
- .inp files (format used by CP2K software, containing atom coordinates and lattice parameters) for periodic systems - adsorbates on Cu(111).
The structures are labelled according to the numbers of the figures and tables where these structures are presented in the paper and the Supporting Information.
EthicsThere is no personal data or any that requires ethical approval
PolicyThe data complies with the institution and funders' policies on access and sharing
Sharing and access restrictionsThe data can be shared openly
- The file formats are open or commonly used
Methodology, headings and units
- There is a readme.txt file describing the methodology, headings and units