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Author Abdessalem, Kawther ♦ Habli, Héla ♦ Ghalla, Houcine ♦ Yaghmour, Saud Jamil ♦ Calvo, Florent ♦ Oujia, Brahim
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ADDITIVES ♦ ATOMS ♦ BARIUM ♦ BARIUM IONS ♦ CATIONS ♦ DIPOLES ♦ INTERACTIONS ♦ POLARIZATION ♦ POTENTIAL ENERGY ♦ SOLVATION ♦ STABILITY ♦ XENON
Abstract The structures and relative stabilities of mixed Ba{sup 2+}Xe{sub n} (n = 1–39, 54) clusters have been theoretically studied using basin-hopping global optimization. Analytical potential energy surfaces were constructed from ab initio or experimental data, assuming either purely additive interactions or including many-body polarization effects and the mutual contribution of self-consistent induced dipoles. For both models the stable structures are characterized by the barium cation being coated by a shell of xenon atoms, as expected from simple energetic arguments. Icosahedral packing is dominantly found, the exceptional stability of the icosahedral motif at n = 12 being further manifested at the size n = 32 where the basic icosahedron is surrounded by a dodecahedral cage, and at n = 54 where the transition to multilayer Mackay icosahedra has occurred. Interactions between induced dipoles generally tend to decrease the Xe-Xe binding, leading to different solvation patterns at small sizes but also favoring polyicosahedral growth. Besides attenuating relative energetic stability, many-body effects affect the structures by expanding the clusters by a few percents and allowing them to deform more.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2014-10-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 141
Issue Number 15


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