M. I. Heggie et al. / Instability of tetrahedral bonding for the C₁₀₀ molecule

Figure 3.  Molecular energy per atom as a function of the constrained radius of the middle 20-atom shell, for both local density and Tersoff potential, referred to the energy per atom in a C₆₀ molecule.  Spline fits are drawn to guide the eye.  The Tersoff potential is a many-valued function of this constraint and we depict the two lowest branches - those corresponding to structures A and B.

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• Abstract
• Figure 1.  C₁₀₀ model suggested by Zeger and Kaxiras.
• Figure 2.  C₁₀₀ structure after optimisation.

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