We recently proposed a structural model for the Si (331) - (12×1) surface reconstruction containing silicon pentamers and adatoms 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) - (12×1) and the adatom-tetramer-interstitial model for Si (110) - (16×2), which shares the same structural building blocks.
Structure and stability of the Si(331)-(12×1) surface reconstruction investigated with first-principles density functional theory / C. Battaglia, G. Onida, K. Gaál Nagy, P. Aebi. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 80:21(2009), pp. 214102.214102.1-214102.214102.8. [10.1103/PhysRevB.80.214102]
Structure and stability of the Si(331)-(12×1) surface reconstruction investigated with first-principles density functional theory
G. Onida;
2009
Abstract
We recently proposed a structural model for the Si (331) - (12×1) surface reconstruction containing silicon pentamers and adatoms 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) - (12×1) and the adatom-tetramer-interstitial model for Si (110) - (16×2), which shares the same structural building blocks.
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