Table 3 The LUMO (eV), HOMO (eV)level, and the bandgap (eV) in each M@Ce12O836+ cluster model based on the reference level as the vacuum level.

From: Transition metals doped effects for the crystal stabilization of the cerium oxides with the first principle calculation

 

LUMO

HOMO

Gap

Ti

8.592

7.638

0.954

V

8.708

8.642

0.066

Cr

8.617

8.492

0.125

Mn

8.585

8.300

0.285

Fe

8.537

8.099

0.439

Co

8.615

8.362

0.253

Ni

8.613

8.142

0.472

Cu

8.607

7.893

0.714

Zn

7.744

7.606

0.137

Ce

8.598

7.222

1.376

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