Surface relaxation and reconstruction in diamond-like crystals
β Scribed by Vincenzo Barone; Francesco Lelj; Nino Russo; Giancarlo Abbate
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 404 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0038-1098
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## 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
The energies of the ideal (1 Γ 1), dimer (2 Γ 1) and trimer (3 Γ 1) structures on (0 0 1) surfaces have been calculated by using MEAM for three diamond cubic crystals C, Si and Ge. From energy minimization, the dimer (2 Γ 1) and trimer (3 Γ 1) reconstructions can be formed naturally and without any