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Interstitial and Adsorbate Structure Database

This dataset contains DFT relaxed atomic structures and total energies of 2D materials doped with single intrinisic and extrinsic point defects in interstitial and adsorption site positions. The database is stored in the ASE Database format and features additional information via KVPs such as formation energies ('eform'), dopant atom ('dopant'), host formula ('host'), etc.


A detailed description of the data and how it was generated will follow in manuscript form.

Funding

Controlling light-matter interactions by quantum designed 2D materials

European Research Council

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History

ORCID for corresponding depositor