Reactivity of neutral and charged B 13 clusters with O 2 : A theoretical study

The chemical reactivity of neutral, cationic, and anionic species of the gas phase B 13 cluster with molecular oxygen, O 2 , was investigated using density functional theory. All three species of B 13 interact with an oxygen molecule to generate a variety of stable isomers, with those representing a dissociative chemisorption process forming the most stable configurations. Our results also show site-specific bonding of oxygen to the B 13 ( + / 0 / − ) cluster. The effect of sequential ionization on the formation of products is pronounced. In ionic B 13 clusters, in addition to energetics, the spin of the reactants and products plays a vital role in determining the most favorable product channel. In addition, this study reveals a richness of phenomena requiring a unified consideration of energy, geometry, spin conversion, and details of the electronic structure not previously illustrated for the reactivity of boron clusters.