Global optimization of ionic Mg(n)F(2n) (n=1-30) clusters.
The global optimization basin-hopping (BH) method has been used to locate the global minima (GM) of Mg(n)F(2n) (n=1-30) clusters using a Born-Mayer-type potential. Some of the GM were particularly difficult to find, requiring more than 1.5 x 10(4) 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 2.0 bohrs, 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.
Francisco
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Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006 Oviedo, Spain. evelio@carbono.quimica.uniovi.es
Martín Pendás
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Blanco
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D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D005459:Fluorides / Q000737:chemistry; D005461:Fluorine / Q000737:chemistry*; D007536:Isomerism; D007700:Kinetics; D008274:Magnesium / Q000737:chemistry*; D017616:Magnesium Compounds / Q000737:chemistry; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009010:Monte Carlo Method; D013816:Thermodynamics
D017616:Magnesium Compounds; D005461:Fluorine; C031288:magnesium fluoride; D008274:Magnesium; D005459:Fluorides