Title: Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces

Authors (6): A. J. Logsdail, C. A. Downing, T. W. Keal, P. Sherwood, A. A. Sokol, C. R. A. .Catlow

Themes: Design (2016)

DOI: 10.1039/c6cp04622c

Citations: 11

Pub type: journal-article

Publisher: Royal Society of Chemistry (RSC)

Issue: 41


Publication date(s): 2016 (online)

Pages: 28648-28660

Volume: 18 Issue: 41

Journal: Physical Chemistry Chemical Physics

Link: [{"URL"=>"http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04622C", "content-type"=>"unspecified", "content-version"=>"vor", "intended-application"=>"similarity-checking"}]

URL: http://dx.doi.org/10.1039/c6cp04622c

We have investigated the energetic properties of Mn-doped MgO bulk and (100) surfaces using a QM/MM embedding computational method, calculating the formation energy for doped systems, as well as for surface defects, and the subsequent effect on chemical reactivity.

There are no objects associated to this publication