First principles studies on the interaction of O2 with X@Al12 (X = Al-, P+, C, Si) clusters

The interaction of O(2) with the doped icosahedral X@Al(12) (X = Al(-), P(+), C, Si) clusters with 40 valence electrons were investigated using density functional theory methods. A different behavior exhibited between Al(13)(-) and X@Al(12) (X = P(+), C, Si) when they interact with O(2). The dissociation of O(2) on Al(13)(-) is strongly dependent on spin state of oxygen molecule. But X@Al(12) (X = P(+), C, and Si) is not the case. The transform of spin moment from O(2) to Al(13)(-) is much faster. Small molecularly binding energy and relatively high energy barrier show that these clusters are all reluctant reacts with the ground state O(2).