Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide Dataset
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https://zenodo.org/record/4073024
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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.
创建时间：
2020-10-08
