ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electronic and structural properties of the single N and the pair N2 complex substitutional impurity systems in type-IV semiconductors (C, Si, and Ge) are investigated through an ab initio LCAO cluster model. We find that the stable position for N atoms (N and N2) is off center with dislocation in a 〈111〉 direction to form sp2 bonds with the host atoms. Particularly for ionized complex N2+ there is a symmetry break lowering the point group symmetry of the system from D3d to C3v. We present also the results for hyperfine interactions over the impurity and its nearest neighbor which for isotropic terms are in fair agreement with the experiment. © 1992 John Wiley & Sons, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440859
