Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure
作者： R. Kawai , J. H. Weare
DOI: 10.1063/1.461145
关键词: Bond length 、 Computational chemistry 、 Icosahedral symmetry 、 Chemical bond 、 Dangling bond 、 Borospherene 、 Chemical physics 、 Chemistry 、 Annealing (metallurgy) 、 Molecule 、 Crystal structure
摘要: 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, locally stable, but has few dangling bonds. On melting annealing, this structure rearranges to more open geometry. new significantly lower energy despite coordination. bonds are stronger there no
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