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

Q. Sun, Q. Wang, J. Z. Yu, T. M. Briere, Y. Kawazoe

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Number of pages1
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume64
Issue number5
DOIs
Publication statusPublished - 2001 Jan 1

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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