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

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



Related Projects

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