Table 2 Relative spin state energies (in eV) for Ni-M@C60 (M = Cu, fe, Zn) complexes indicating the spin multiplicity and most stable electronic configurations.

From: A DFT study for volatile gas adsorption of surface modifications of carbon based fullerenes through mono doping and co doping

System

Singlet

Doublet

Septet

Triplet

Ni-Cu@C60

0

1.622

4.023

0.595

Ni-Fe@C60

0

24.865

26.445

25.027

Ni-Zn@C60

0

32.404

34.217

50.518

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