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31 files

Data for paper "Competitive metal-coordination of hexaaminotriphenylene on Cu(111) by intrinsic copper versus extrinsic nickel adatoms"

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posted on 2018-12-20, 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.

Funding

EP/L000202 EP/P020194

History

Ethics

  • There is no personal data or any that requires ethical approval

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  • The data complies with the institution and funders' policies on access and sharing

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  • 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