First-Principles Studies of Hydrogenated Si(111)--7$\times$7

Details First-Principles Studies of Hydrogenated Si(111)--7$\times$7 First-Principles Studies of Hydrogenated Si(111)--7$\times$7

1995-10-30

arxiv.org/abs/cond-mat/9510165v1

Physics

Condensed Matter

REVTEX manuscript with 3 postscript figures, all included in uu file. Also available at http://www.phy.ohiou.edu/~ulloa/ulloa.

Scientific paper

10.1103/PhysRevB.54.8028

The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare surface is found to be energetically favorable. Another phase where 43 hydrogens saturate the dangling bonds created by the removal of the adatoms from the clean surface is found to be nearly equivalent energetically. Experimental STM and differential reflectance characteristics of the hydrogenated surfaces agree well with the calculated features.

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