In order to explain the experimental observation of the magic [Formula Presented] cluster [T. P. Lippa et al., Chem. Phys. Lett. 305, 75, (1999)], first-principles calculations are performed, a new stable structure for [Formula Presented] is found, and its intrinsic stability is confirmed. The most preferable adsorption site for the water molecule is determined from the electronic structure, and the interaction mechanism is clarified: the [Formula Presented] lone electron pair in the [Formula Presented] molecule dominates the interactions with [Formula Presented] over the [Formula Presented] lone electron pair. Due to the strong interaction of the lone electron pair of the water molecule with the [Formula Presented] cluster, the adsorption energy for this molecule is 1.77 eV, and the adsorption widens the highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gap in [Formula Presented] to 1.63 eV, which contributes to the stability of this cluster.
|Number of pages||1|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|Publication status||Published - 2001 Jan 1|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics