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arXiv · 0902.0774

Structure and stability of the Si(331)-(12x1) surface reconstruction

Corsin Battaglia·Katalin Gaal-Nagy·Giovanni Onida·Philipp Aebi
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Abstract

We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as elementary structural building blocks. Using first-principles density-functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest energy configuration. We also present a detailed comparison of the energetics between our model for Si(331)-(12x1) and the adatom-tetramer-interstitial model for Si(110)-(16x2), which shares the same structural building blocks.

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Corsin Battaglia, Katalin Gaal-Nagy, Giovanni Onida, Philipp Aebi. 2009-02-04. Structure and stability of the Si(331)-(12x1) surface reconstruction. https://doi.org/10.1103/physrevb.80.214102

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