https://doi.org/10.1007/s100530170050
Systematic study of small BN clusters
Departamento de Física, Universidade Federal de Santa
Maria, 97105-900, Santa Maria, RS, Brazil
Corresponding author: a ppiquini@ccne.ufsm.br
Received:
2
October
2000
Published online: 15 September 2001
We performed a systematic investigation of the small BxNy
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.
PACS: 36.40.-c – Atomic and molecular clusters / 36.40.Qv – Stability and fragmentation of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001
