Physical Review B, 50(9), 5937-5940 (1994)

Instability of tetrahedral bonding for the C₁₀₀ molecule

M. I. Heggie (a), C. D. Latham (a), R. Jones (b), P. R. Briddon (c)

(a) Department of Computer Science, University of Exeter, Exeter, EX4 4PT, United Kingdom

(b) Department of Physics, University of Exeter, Exeter, EX4 4QL, United Kingdom

(c) Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, United Kingdom

(Received 6th May 1994)

Abstract

The diamond-interior C₁₀₀ molecule has been studied with a local density functional cluster method and found to be unstable with respect to a Jahn-Teller distortion.  More seriously, the original diamond-like structure is unstable - the molecule spontaneously decomposes into an inner C₂₀ core trapped inside an outer C₈₀ fullerene-like shell.  In essence, tetrahedral bonding throughout the molecule gives rise to 60 dangling bonds at the surface, which give way to 20 dangling bonds on the inner, C₂₀ surface in the double shell fullerene.  As expected, hydrogen stabilises the tetrahedral bonding in C₁₀₀H₆₀.

PACS: 61.46.+w, 61.50.Cj, 61.50.Lt

More . . .

• Figure 1.  C₁₀₀ model suggested by Zeger and Kaxiras.
• Figure 2.  C₁₀₀ structure after optimisation.
• Figure 3.  Molecular energy per atom as a function of the constrained radius of the middle 20-atom shell.

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