Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)-Reference-Cited by-同舟云学术

Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)

Published:2015 Issue:31 Volume:17 Page:20382-20390
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Laporte Sara¹²³⁴⁵,Finocchi Fabio¹²³⁶⁷,Paulatto Lorenzo¹²³⁴⁵,Blanchard Marc¹²³⁴⁵,Balan Etienne¹²³⁴⁵,Guyot François¹²³⁴⁵,Saitta Antonino Marco¹²³⁴⁵

Affiliation:

1. Sorbonne Universités

2. Université Pierre et Marie Curie Paris 06

3. CNRS

4. Muséum National d'Histoire Naturelle

5. IRD

6. UMR 7588

7. Institut des NanoSciences de Paris

Abstract

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP02097B

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