Title
Structure of a low-lying isomer of <tex>$BOSi_{2}$</tex>, as a free-space planar cluster, using the Hartree-Fock method plus second order perturbations Structure of a low-lying isomer of <tex>$BOSi_{2}$</tex>, as a free-space planar cluster, using the Hartree-Fock method plus second order perturbations
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
608(2014) , p. 269-271
ISSN
0009-2614
ISI
000340202600048
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The Hartree-Fock (HF) method, supplemented by low-order Moller-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. (C) 2014 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/66b404/4f78242.pdf
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