Structure of a low-lying isomer of BOSi2, as a free-space planar cluster, using the Hartree-Fock method plus second order perturbations

The Hartree-Fock (HF) method, supplemented by low-order Møller-Plesset (MP2) perturbation theory, has been utilized to predict the nuclear geometry, assuming planarity, of a low-lying isomer of the free space cluster BOSi2. The planar structure found at equilibrium geometry is shown to be stable against small amplitude molecular vibrations. Finally, some brief comments are made on the possible relevance of the above free-space cluster geometry to the known B-O defects which limit the improvement of minority carrier lifetime in a form of p-type silicon. © 2014 Elsevier B.V. All rights reserved.