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Data for paper "Competitive metal-coordination of hexaaminotriphenylene on Cu(111) by intrinsic copper versus extrinsic nickel adatoms"
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.
Funding
EP/L000202 EP/P020194
History
Ethics
- There is no personal data or any that requires ethical approval
Policy
- The data complies with the institution and funders' policies on access and sharing
Sharing and access restrictions
- The data can be shared openly
Data description
- The file formats are open or commonly used
Methodology, headings and units
- There is a readme.txt file describing the methodology, headings and units
