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

dataset
posted on 20.12.2018, 13:24 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

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