Matxain, J. M. and Eriksson, L. A. and Mercero, J. M. and Lopez, X. and Piris, M. and Ugalde, J. M. and Poater, J. and Matito, E. and Sola, M. (2007) New solids based on B12N12 fullerenes. JOURNAL OF PHYSICAL CHEMISTRY C, 111 (36). pp. 13354-13360.
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp073773j
In recent years, BN fullerenes have been synthesized experimentally. As their carbon counterparts, these BN fullerenes could be assembled in molecular solids, but this possibility has been studied little in the literature. In this work, we focus on the smallest synthesized BN fullerene, B12N12, which is built by squares and hexagons. First, the interaction between two of these fullerenes has been analyzed, using the hybrid B3LYP and MPW1PW91 density functional methods. Two different interactions have been studied in the dimer, a square facing a square (S-S) and a hexagon facing a hexagon (H-H). In both cases, a B is facing a N. The most stable dimer was found to be S-S facing, with covalent interactions between the monomers, but other dimers with weak interactions have been found as well, which opens possibilities of new systems, as in the case of fullerene dimers and solids. The solids resulting from the infinite repetition of the characterized dimers were optimized, finding two different solids, with covalent and weak interactions between monomers, respectively. The solid with covalent interactions is a nanoporous material that is more stable by around 12 eV. Because of the nanoporous character of this solid, it could be used for heterogeneous catalysis, molecular transport, and so forth. The SIESTA code with the GGA-PBE density functional method has been used for the solidstate calculations.
|Subjects:||Material Science > Functional and hybrid materials|
Material Science > Nanofabrication processes and tools
Physical Science > Nano objects
|Deposited By:||Farnush Anwar|
|Deposited On:||13 Jan 2009 16:41|
|Last Modified:||13 Jan 2009 16:41|
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