TY - JOUR

T1 - Structure and interaction mechanism in the magic [Formula Presented] cluster

AU - Sun, Q.

AU - Wang, Q.

AU - Yu, J. Z.

AU - Briere, T. M.

AU - Kawazoe, Y.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

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U2 - 10.1103/PhysRevA.64.053203

DO - 10.1103/PhysRevA.64.053203

M3 - Article

AN - SCOPUS:85037188903

SN - 1050-2947

VL - 64

SP - 6

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

IS - 5

ER -