Elango, M. ; Subramanian, V. ; Rahalkar, Anuja P. ; Gadre, Shridhar R. ; Sathyamurthy, N. (2008) Structure, energetics, and reactivity of boric acid nanotubes: a molecular tailoring approach Journal of Physical Chemistry A, 112 (33). pp. 7699-7704. ISSN 1089-5639
Full text not available from this repository.
Official URL: http://pubs.acs.org/doi/abs/10.1021/jp802723e
Related URL: http://dx.doi.org/10.1021/jp802723e
Abstract
Cardinality guided molecular tailoring approach (CG-MTA) [Ganesh et al. J. Chem. Phys. 2006, 125, 104019] has been effectively employed to perform ab initio calculations for large molecular clusters of boric acid. It is evident from the results that boric acid forms nanotubes, structurally similar to carbon nanotubes, with the help of an extensive hydrogen-bonding (H-bonding) network. Planar rosette-shaped hexamer of boric acid is the smallest repeating unit in such nanotubes. The stability of these tubes increases due to enhancement in the number of H-bonding interactions as the diameter increases. An analysis of molecular electrostatic potential (MESP) of these systems provides interesting features regarding the reactivity of these tubes. It is predicted that due to alternate negative and positive potentials on O and B atoms, respectively, boric acid nanotubes will interact favorably with polar systems such as water and can also form multiwalled tubes.
Item Type: | Article |
---|---|
Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 10553 |
Deposited On: | 04 Nov 2010 05:09 |
Last Modified: | 31 May 2011 09:17 |
Repository Staff Only: item control page