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).
Lu
Qi Liang
QL
School of Physics and Material Science, Anhui University, Hefei 230039, Anhui, People's Republic of China. qllufd@vip.sina.com
Chen
Li Li
LL
Wan
Jian Guo
JG
Wang
Guang Hou
GH