Title: Data for publication "Hybrid-DFT Modelling of Lattice and Surface Vacancies in MnO"


Citation
Logsdail AJ, Downing CA, Keal TW, et al. (2018). Data for publication "Hybrid-DFT Modelling of Lattice and Surface Vacancies in MnO". Cardiff University. http://doi.org/10.17035/d.2018.0052063074



Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2018

Data format: *.xlsx

Software Required: Excel

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2018.0052063074

DOI URL: http://doi.org/10.17035/d.2018.0052063074


Description

These data comprise the raw energies of bulk MnO models, and MnO (100) surfaces, with and without defects and/or adsorbates as appropriate. All energies are derived using QM/MM approaches, with the QM energy evaluated using density functional theory (exchange-correlation functional given where appropriate) and including polarisation corrections. All units are in Hartree.

Research results based upon these data are published at http://doi.org/10.1021/acs.jpcc.8b07846


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Last updated on 2019-08-04 at 11:39