Systematic study of small BN clusters |
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Authors: | S Guerini P Piquini |
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Institution: | (1) Departamento de Fısica, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil, BR |
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Abstract: | We performed a systematic investigation of the small BxNy (x + y? 6) clusters using the ab initio Hartree-Fock scheme plus second-order perturbation theory. The nature of the potential energy surface extrema are analyzed
through analytical total energy second derivatives. Ionization potentials, binding energies and the stability against some
possible reaction mechanisms are calculated. Based on these results we propose that the growing process for these clusters
is mainly due to the successive incorporation of BN molecules. A discussion of some mass spectrometry experimental results
is also presented.
Received 2 October 2000 |
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Keywords: | PACS 36 40 -c Atomic and molecular clusters – 36 40 Qv Stability and fragmentation of clusters |
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