Thirteen-atom clusters: equilibrium geometries, structural transformations, and trends in sodium, magnesium, aluminum, and silicon

The results are given of an extensive structural study of Na13, Mg13, Al13, and Si13 carried out with the Car-Parrinello method. Several and mostly unforeseen noncryst. structures are discovered to characterize the low portion of the potential energy surface. Cryst. structures are shown either to correspond to high-energy local min. or to be highly unstable. The low-energy structural pattern appears to change significantly from one element to the other. Specific characteristics as well as trends are discussed. [on SciFinder (R)]


Published in:
Journal of Chemical Physics, 96, 2, 1248-56
Year:
1992
Laboratories:




 Record created 2006-02-27, last modified 2018-03-17


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