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A theoretical study of relaxation and reconstruction of the (111) surface of diamond

✍ Scribed by Vincenzo Barone; Francesco Lelj; Nino Russo; Marirosa Toscano; Francesc Illas; Jaime Rubio


Publisher
Elsevier Science
Year
1985
Weight
84 KB
Volume
162
Category
Article
ISSN
0167-2584

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πŸ“œ SIMILAR VOLUMES


CNDO/2 calculations of relaxation and re
✍ I. ΔΉszlΓ³ πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 376 KB

## Abstract CNDO/2 calculations have been performed on the clusters __X__~4~H~9~ and __X__~4~__Y__~9~ modeling the [111] diamond and silicon surfaces. The __X__ is either carbon or silicon atom and the __Y__ is a pseudoatom containing one __sp__^3^ hybrid orbital. It is shown that in the CNDO/2 app