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:
CNDO/2 calculations have been performed on the clusters X4H9 and X4Y9 modeling the [111] diamond and silicon surfaces. The X is either carbon or silicon atom and the Y is a pseudoatom containing one sp3 hybrid orbital. It is shown that in the CNDO/2 approximation in the foregoing pseudoatom models, the charge distribution of the cluster is better than the hydrogen atom, because the electronegativity of the hydrogen differs significantly from the electronegativity of the sp2 orbital of the silicon atom. Using the CNDO/2 parametrization, the electronegativity of the hydrogen is very near to the electronegativity of the sp3 orbital of the carbon atom, thus the hydrogen can be used for the saturation of the carbon clusters.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560210506
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