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

Dyfyniad
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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018
Fformat y data: *.xlsx
Meddalwedd ofynnol: Excel
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2018.0052063074

Disgrifiad

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



Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-08-04 am 11:39