Ab initio studies on the reaction of O-2 with Ba-n (n=2,5) clusters

作者：Li S F^*; Xue Xinlian; Chen G; Yuan D W; Jia Yu; Gong X G

来源：Journal of Chemical Physics, 2006, 124(22): 224711.

DOI：10.1063/1.2205851

Ab initio theoretical calculations have been performed to study the reaction of O-2 with Ba-n (n=2,5) clusters. Our results show that O-2 can easily chemisorb and dissociate on small Ba-n clusters and there is no obvious energy barrier in the process of the dissociation. The local magnetic moment contributed by oxygen must vanish during the intermediate states before the O-2 dissociation. Correspondingly, local magnetic moment only decreases from 2 mu(B) to about 1 mu(B) if O-2 molecularly adsorbs onto Ba-5 cluster. The electronic structure analysis indicates that the charge transfer from Ba-n cluster to O-2 as well as the orbital hybridization between the cluster and the oxygen molecule may play a key role in O-2 dissociation.

• 出版日期2006-6-14
• 单位郑州大学