Theoretical electronic structure studies of diamond: surfaces, adsorbates, defects and heterointerfaces
โ Scribed by W.E. Pickett; M.R. Pederson; K.A. Jackson; S.C. Erwin
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 505 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0921-5107
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๐ SIMILAR VOLUMES
It is demonstrated that the polarization dependent surface XAFS is very effective to investigate the structure and bonding of molecular adsorbates, in particular, those containing the second row elements. As typical examples, its application to C4H4S/Ni(1 1 0) and SO2/Ni(1 00) are presented.
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