Site-specific selectivity of citrate-functionalized carbon nanotubes for adsorption-driven transport of rare earth elements: an ab initio computational study

Dataset containing the optimized geometries for structural analysis and adsorption energies, plus the output data from the point charge calculations, used in the article "Site-specific selectivity of citrate-functionalized carbon nanotubes for adsorption-driven transport of rare earth elements: an ab initio computational study".