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• W1513571117 abstract "The global optimization basin-hopping (BH) method has been used to locate the global minima (GM) of MgnF2n (n=1−30) clusters using a Born-Mayer-type potential. Some of the GM were particularly difficult to find, requiring more than 1.5×104 BH steps. We have found that both the binding energy per MgF2 unit and the effective volume of the GM isomers increase almost linearly with n, and that cluster symmetry decreases with cluster size. The data derived from the BH runs reveal a growing density of local minima just above the GM as n increases. Despite this, the attraction basin around each GM is relatively large, since after all their atomic coordinates are randomly displaced by values as high as 2.0bohrs, the perturbed structures, upon reoptimization, relax back to the GM in more than 50% of the cases (except for n=10 and 11). The relative stabilities derived from energy second differences suggest that n=8,10,13,15, and 20 are probably the magic numbers for these systems. Mass spectrum experiments would be very useful to clarify this issue." @default.
• W1513571117 created "2016-06-24" @default.
• W1513571117 creator A5024706573 @default.
• W1513571117 creator A5048089122 @default.
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• W1513571117 date "2005-12-15" @default.
• W1513571117 modified "2023-10-16" @default.
• W1513571117 title "Global optimization of ionic MgnF2n (n=1–30) clusters" @default.
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• W1513571117 doi "https://doi.org/10.1063/1.2138688" @default.
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