Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001). Issue 31 (21st August 2015)

• Record Type: Journal Article
• Authors: Laporte, Sara; Finocchi, Fabio; Paulatto, Lorenzo; Blanchard, Marc; Balan, Etienne; Guyot, François; Saitta, Antonino Marco
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 31(2015)
• Page Start: 20382
• Page End: 20390
• Publication Date: 2015-08-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp02097b
• Languages: English
• ISSNs: 1463-9076

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj2b2zkjt6" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />We report a density-functional theory (DFT)-based study of the interface of bulk water with a prototypical oxide surface, MgO(001), and focus our study on the often-overlooked surface electric field.</p> </abstract>