Author:
Snyder Lawrence C.,Corbett James W.,Deák Peter,Wu Rongzhi
Abstract
ABSTRACTWe have made MINDO/3 calculations on a 47 silicon atom molecular cluster to model the diffusion of oxygen in silicon crystal. For interstitial oxygen (O1), we compute an activation energy for diffusion of 2.49 ev. We compute a binding energy of 0.1 ev. when two isolated interstitial oxygen atoms bond to a common silicon atom of the lattice. This complex (O2) is computed to move through the lattice with an activation energy of 1.36 ev. The diffusion path is through a four-member ring intermediate structure. We conclude that the diffusion constant for (O2) is eight orders of magnitude greater than that of (O1).
Publisher
Springer Science and Business Media LLC
Cited by
34 articles.
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