feco3_structures
Published: 26 April 2023| Version 1 | DOI: 10.17632/p2zprmg8d6.1
Contributor:
Ehsan AhmadDescription
CRYSTAL structure data for bulk and surface terminations of FeCO3
Files
Steps to reproduce
Ooptimising the bulk FeCO3 geometry and then for each slab using the parameters in the following article will give the same geometry. The data can be loaded into DL visualise v3 to generate atomic models of the bulk and surface structures. Geometry optimisation of the structures with the parameters and basis sets outlined in the article: http://dx.doi.org/10.2139/ssrn.4343414 using CRYSTAL will arrive at the same structure.
Institutions
Imperial College London
Categories
Crystal Structure, Density Functional Theory, Iron Compound