Bias-dependent local structure of water molecules at a metallic interface-Reference-Cited by-同舟云学术

Bias-dependent local structure of water molecules at a metallic interface

Published:2018 Issue:1 Volume:9 Page:62-69
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Pedroza Luana S.¹²³⁴⁵,Brandimarte Pedro⁶⁷⁸⁹⁷^ORCID,Rocha Alexandre Reily²³⁴^ORCID,Fernández-Serra M.-V.¹⁰¹¹¹²¹³¹⁴^ORCID

Affiliation:

1. ICTP South American Institute for Fundamental Research

2. Instituto de Física Teórica

3. Universidade Estadual Paulista

4. Brazil

5. Centro de Ciências Naturais e Humanas

6. Centro de Física de Materiales

7. 20018 Donostia – San Sebastián

8. Spain

9. Donostia International Physics Center

10. Department of Physics and Astronomy

11. Stony Brook University

12. Stony Brook

13. USA

14. Institute for Advanced Computational Sciences

Abstract

We combine Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) methods to study the electronic properties and atomic forces of a water molecule at metallic interfaces.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/SC/C7SC02208E

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