Research Article

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

Table 1

Calculated binding energies, HOMO-LUMO gaps, and Fermi energies (in eV) for (MO)3 clusters.

MStructureBinding energyHOMO-LUMO gapFermi energy
LDA (PWC)GGA (PW91)LDAGGALDAGGA

MgHexagonal−23.33−21.123.052.98−3.66−3.41

CaLadder−25.61−23.131.791.70−2.02−1.80
Hexagonal−25.60−23.222.342.20−1.87−1.70

SrLadder−25.63−23.291.871.69−1.92−1.80
Hexagonal−25.47−23.232.362.10−1.81−1.70

BaLadder−26.93−24.602.031.88−1.76−1.66
Hexagonal−26.81−24.572.472.25−1.69−1.58