A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT + U study

Chenghua Sun; Yong Wang; Jin Zou; Sean C. Smith

doi:10.1039/C1CP20634F

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A formation mechanism of oxygen vacancies in a MnO₂ monolayer: a DFT + U study†

Chenghua Sun,*^a Yong Wang,^b Jin Zou^b and Sean C. Smith*^a

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* Corresponding authors

^a Centre for Computational Molecular Science, Australian Institute of Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Brisbane, Australia
E-mail: s.smith@uq.edu.au, c.sun1@uq.edu.au
Fax: +617 3346 3992
Tel: +617 3346 3949

^b Materials Engineering and Centre for Microscopy Microanalysis, The University of Queensland, QLD 4072, Australia

Abstract

Recently we reported the oxygen vacancy induced structural variations of the monolayer of manganese dioxide (MnO₂) under the electronic irradiation. In this report, we further studied the formation mechanism of oxygen vacancies in a MnO₂ monolayer under the framework of density functional theory plus Hubbard model. The effect of injected electrons on the formation of oxygen vacancies has been investigated. It is believed that oxygen is most likely leaving in the form of neutral atoms or molecules. The origination of the role of negative charges has been particularly discussed.

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Article information

DOI: https://doi.org/10.1039/C1CP20634F
Article type: Paper
Submitted: 06 Mar 2011
Accepted: 19 Apr 2011
First published: 16 May 2011

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Phys. Chem. Chem. Phys., 2011,13, 11325-11328

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A formation mechanism of oxygen vacancies in a MnO₂ monolayer: a DFT + U study

C. Sun, Y. Wang, J. Zou and S. C. Smith, Phys. Chem. Chem. Phys., 2011, 13, 11325 DOI: 10.1039/C1CP20634F

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