Furthermore, the obtained ground-state structure exhibits significant stability, as judged by its larger adsorption energy (1.16 eV) and a larger HOMO-LUMO gap (0.57 eV).  There are three interesting discoveries in the present paper: (1) O2 undergoes chemical adsorption onto the parent [Formula: see text] clusters, but the amount of the adsorption energy is related to the parent [Formula: see text] clusters; (2) the process that O2 undergoes dissociative adsorption onto the parent [Formula: see text] clusters is exothermic; (3) [Formula: see text] isomers show smaller X-A energy gaps than those of parent [Formula: see text] clusters, reflecting that their geometric and electronic structures are distorted remarkably due to dissociative adsorption of O2.
THERM