Structures, electronic properties and stability phase diagrams for copper(i/ii) bromide surfaces-Reference-Cited by-同舟云学术

Structures, electronic properties and stability phase diagrams for copper(i/ii) bromide surfaces

Published:2015 Issue:14 Volume:17 Page:9341-9351
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Altarawneh Mohammednoor¹²³⁴,Marashdeh Ali⁵⁶⁷⁸⁹,Dlugogorski Bogdan Z.¹²³⁴

Affiliation:

1. School of Engineering and Information Technology

2. Murdoch University

3. Perth

4. Australia

5. Department of Theoretical Chemistry

6. Zernike Institute for Advanced Materials

7. University of Groningen

8. 9747 AG Groningen

9. The Netherlands

Abstract

This study presents a comprehensive periodic slab DFT investigation into structures, electronic properties and thermodynamic stability of all plausible terminations of CuBr and CuBr₂ surfaces. We find that surfaces terminated with negatively charged bromine atoms tend to be more stable if they are accompanied by significant relaxation.

Funder

Australian Research Council

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/C4CP05840B

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