Geometries and electronic structures of the B12 cluster have been investigated using a Car–Parrinello ab initio molecular dynamics simulation. The icosahedral structure, which is commonly found in bulk boron compounds, is locally stable, but has a few dangling bonds. On melting and annealing, this structure rearranges to a more open geometry. The new structure has a significantly lower energy despite a lower coordination. The bonds are stronger and there are no dangling bonds.
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Research Article| July 15 1991
Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure
R. Kawai, J. H. Weare; Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure. J. Chem. Phys. 15 July 1991; 95 (2): 1151–1159. https://doi.org/10.1063/1.461145
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