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Car–Parrinello calculations show that the transformation between C60 isomers involves barriers in excess of 5 eV, although the energetic difference between the buckyball and the next lowest isomer is only 1.6 eV. C60 isomerization thus requires high temperatures and long annealing times.

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Atomic structures of Al on GaAsO 10) are studied by ab initio molecular dynamics for coverages of j to 1 monolayer (ML). A single chemisorbed Al atom resides at the center of a triangle of one Ga and two As atoms. Al dimers have very long bond lengths and bind due to substrate-mediated interactions. Epitaxial growth of 1 ML of Al is less stable than the formation of islands. Preformed clusters bond strongly to the substrate, which shows that the absence of Fermi-level pinning in samples grown by cluster deposition is due to suppression of reactivity rather than lack of interactions.

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