On the interaction of halogen atoms with (111) and (100) surfaces of silicon
β Scribed by Vincenzo Barone; Francesco Lelj; Nino Russo; Marirosa Toscano
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 215 KB
- Volume
- 59
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
Within the framework of density-functional theory in local-density approximation (DFT-LDA) we perform first-principles calculations for the atomic and electronic structure of diamond surfaces. The electron-ion interaction is described by a soft non-local carbon pseudopotential. For the C(100) surfac
## Abstract Density functional theory (DFT) calculations have been performed to determine the interaction energy between a CO probe molecule and all atoms from the first three rows of the periodic table coadsorbed on Rh(100), Pd(100) and Ir(100) metal surfaces. Varying the coverage of CO or the coa