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Density functional study of small aqueous Be2+ clusters

✍ Scribed by D. Marx; J. Hutter; M. Parrinello

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 586 KB
Volume: 241
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00643-i

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✦ Synopsis

We investigate the structural, vibrational, and energetic properties of [Be( HzO),]*+ clusters with n = 1, 2, 3, 4, and 6 water molecules, relevant to Be *+ hydration. The Becke exchange gradient-corrected local density approximation is used in the framework of a pseudopotential representation of the core electrons and a plane wave expansion for the valence orbi@ls. The calculations were performed without imposing periodic boundary conditions. Good agreement with Hartree-Fock-based results is observed. We compare these data to results obtained by imposing periodic boundary conditions and find that the latter have only a minor influence on the results. The stability of the clusters at finite temperature was approached using ab initio molecular dynamics techniques. We find that the n = 6 cluster dissociates into a stable [Be( Hz0)41" complex with attached water molecules in the second hydration shell. The Car-Parrinello methodology used in the study can be applied without modification and with the same accuracy to study Be*+ in liquid water.

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