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- W2068952851 abstract "We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of Si–C bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the Kleynman–Bylander construction." @default.
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- W2068952851 date "2011-06-01" @default.
- W2068952851 modified "2023-09-25" @default.
- W2068952851 title "Thermal behavior of Si-doped fullerenes vs their structural stability at T=0K: A density functional study" @default.
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- W2068952851 doi "https://doi.org/10.1016/j.cplett.2011.05.019" @default.
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