Theoretical study of the interaction of O2 with pure and mixed clusters of germanium and tin

Adsorptions of O2 on pure and binary clusters of germanium and tin with a maximum of five atoms are studied by using pseudo-potential plane wave followed by hybrid DFT calculations. Structures of stable isomers whose energies are less than 1.0 eV relative to the most stable one are reported. HOMO–LUMO energy gap, binding energy, ΔG, and ΔH values for the formation of cluster–O2 complexes are computed. Some of the interactions occur through dissociative adsorptions with binding energies above 100 kcal/mol, while others are molecular type having smaller binding energies. NBO charges on each atom of the cluster–O2 complexes are calculated.