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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 by Natalia 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

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