Dynamical identification of a threshold instability in Si-doped heterofullerenes.
We rationalize the origins of a threshold instability and the mechanism of finite temperature fragmentation in highly Si-doped C(60-m)Si(m) heterofullerenes via a first-principles approach. Cage disruption is driven by enhanced fluctuations of the most internal Si atoms. These are located within fully segregated Si regions neighboring the C-populated part of the cage. The predominance of inner Si atoms over those involved in Si-C bonds marks the transition from thermally stable to unstable C(60-m)Si(m) systems at m = 20.
Matsubara
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M
Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, Boîte Postale 43 F-67034 Strasbourg Cedex 2, France.
Kortus
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J
Parlebas
J-C
JC
Massobrio
C
C