Published September 25, 2020 | Version v1
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Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide Dataset

Creators

  • 1. University of Bath
  • 2. University of Huddersfield
  • 3. A.W.E

Description

Data supporting the publication "Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide"

DOI : 10.1021/acs.jpcc.0c07437

URL : https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07437

Contained within are the the initial and final configurations from the VASP calculations.

We used the Ce, O and C POTCAR.

We used a KPOINT mesh of 2 x 2 x 1

An example INCAR has been include.

 

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Is supplement to
Working paper: 10.1021/acs.jpcc.0c07437 (DOI)