Elango, M. ; Parthasarathi, R. ; Subramanian, V. ; Sathyamurthy, N. (2005) Bowls, balls and sheets of boric acid clusters: the role of pentagon and hexagon motifs Journal of Physical Chemistry A, 109 (38). pp. 8587-8593. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp053382%2B
Related URL: http://dx.doi.org/10.1021/jp053382+
Abstract
Ab initio calculations suggest the possibility of forming boric acid clusters in the laboratory. The most stable form of the boric acid dimer contains two hydrogen bonds, similar to the carboxylic acid dimers. Though the trimer and the tetramer form extensions of this geometry, the pentamer prefers a bowl shape. Any addition of boric acid molecules to this geometry leads to bowl-shaped structures with the 15-mer forming a (3/4)buckyball and the 20-mer a full-fledged buckyball. The hexamer, on the other hand, prefers to stay planar as a hexagon-centered rosette. Any further extension of this geometry leads to planar structures as long as a pentagon is not included.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 43884 |
| Deposited On: | 17 Jun 2011 08:21 |
| Last Modified: | 17 Jun 2011 08:21 |
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