First-Principles Studies of Hydrogenated Si(111)--7$\times$7
Condensed Matter
2009-10-28 v1
Abstract
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-77 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare surface is found to be energetically favorable. Another phase where 43 hydrogens saturate the dangling bonds created by the removal of the adatoms from the clean surface is found to be nearly equivalent energetically. Experimental STM and differential reflectance characteristics of the hydrogenated surfaces agree well with the calculated features.
Keywords
Cite
@article{arxiv.cond-mat/9510165,
title = {First-Principles Studies of Hydrogenated Si(111)--7$\times$7},
author = {D. R. Alfonso and C. Noguez and D. A. Drabold and S. E. Ulloa},
journal= {arXiv preprint arXiv:cond-mat/9510165},
year = {2009}
}
Comments
REVTEX manuscript with 3 postscript figures, all included in uu file. Also available at http://www.phy.ohiou.edu/~ulloa/ulloa.html