Journal of Theoretical Chemistry

Research Article

Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters: A DFT Study

Table 4

Binding energies, HOMO-LUMO gaps, and Fermi energies (in eV) for (MO)6 clusters.
StructureBinding energyHOMO-LUMO gapFermi energy
LDA (PWC)GGA (PW91)B3LYP/6-311G(d)aLDAGGALDAGGA
Slab−54.46−48.95−44.402.882.85−3.37−3.14
Hexagonal−54.67−49.30−44.113.343.29−3.47−3.22
Ladder−51.13−46.21—2.262.22−3.58−3.34
Slab−60.34−54.31−51.012.952.78−1.95−1.74
Hexagonal−59.90−54.05−50.702.982.86−1.96−1.74
Ladder−55.48−50.21—1.931.86−1.90−1.69
Slab−59.37−53.62—2.872.66−1.88−1.67
Hexagonal−58.81−53.26—2.822.63−1.88−1.68
Ladder−54.54−49.56—1.881.74−1.75−1.61
Slab−60.89−55.14—3.022.89−1.79−1.58
Hexagonal−60.53−55.00—3.062.89−1.83−1.60
Ladder−56.29−51.32—1.871.82−1.56−1.45
From reference [40, 41].