Fig. 5: The first principle computations and density functional theory analysis. | Nature Communications

Fig. 5: The first principle computations and density functional theory analysis.

From: Rationally designed nanotrap structures for efficient separation of rare earth elements over a single step

Fig. 5

Differential charge distribution of NCU-1 configuration after adsorption with a Pr3+, b Dy3+, and c Al3+ with the corresponding Bader charges. The Bader charge on the metal ion is defined as qM. Optimized structures of NCU-1 and the adsorption energy of metal ions d Pr3+, e Dy3+, and f Al3+ (Pr3+, yellow; Dy3+, purple; Al3+, light blue).

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