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EnglishWe report the results of an extensive structural study of Na13, Mg13, Al13, and Si13 carried out with the Car-Parrinello method. Several and mostly unforeseen noncrystalline structures are discovered to characterize the low portion of the potential energy surface. Crystalline structures are shown either to correspond to high-energy local minima 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.
http://hdl.handle.net/11390/667081| Titolo: | 13-ATOM CLUSTERS - EQUILIBRIUM GEOMETRIES, STRUCTURAL TRANSFORMATIONS, AND TRENDS IN NA, MG, AL, AND SI |
| Autori interni: | GIANNOZZI, Paolo |
| Data di pubblicazione: | 1992 |
| Rivista: | THE JOURNAL OF CHEMICAL PHYSICS |
| Abstract: | We report the results of an extensive structural study of Na13, Mg13, Al13, and Si13 carried out with the Car-Parrinello method. Several and mostly unforeseen noncrystalline structures are discovered to characterize the low portion of the potential energy surface. Crystalline structures are shown either to correspond to high-energy local minima 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. |
| Handle: | http://hdl.handle.net/11390/667081 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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