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

被引：0

作者：

Forte, G. ^{[1
]}

Angilella, G. G. N. ^{[2
,3
,4
,5
]}

March, N. H. ^{[6
,7
]}

Pucci, R. ^{[2
,4
]}

机构：

[1] Univ Catania, Dipartimento Sci Farmaco, I-95126 Catania, Italy

[2] Univ Catania, Dipartimento Fis & Astron, I-95123 Catania, Italy

[3] Univ Catania, Scuola Super Catania, I-95123 Catania, Italy

[4] UdR Catania, CNISM, I-95123 Catania, Italy

[5] Ist Nazl Fis Nucl, Sez Catania, I-95123 Catania, Italy

[6] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium

[7] Univ Oxford, Oxford, England

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 608卷

关键词：

D O I：

10.1016/j.cplett.2014.06.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：269 / 271

页数：3