Ab-initio Study of B<sub>32</sub> Clusters: Competition between Spherical, Quasiplanar and Tubular Isomers

Chemical Physics Letters 311, 21 - 28 (1999)

Ab-initio Study of B32 Clusters: Competition between Spherical, Quasiplanar and Tubular Isomers

I. Boustani, A. Rubio, J.A. Alonso

Using ab initio quantum-chemical methods, different novel structures of B32 clusters have been investigated. The most stable isomers have quasiplanar or tubular structures often containing dove-tailed hexagonal pyramids. In contrast, hollow spheres are less stable. The stability can be understood as a competition between a curvature strain (favoring quasiplanar clusters) and elimination of dangling bonds (favoring tubular and cage structures). Atomic coordination is larger than in carbon clusters.

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http://dx.doi.org/10.1016/S0009-2614(99)00767-8

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