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The structure of the diamond (111) surface—a SLAB-MINDO study

✍ Scribed by X.M. Zheng; P.V. Smith


Publisher
Elsevier Science
Year
1991
Weight
86 KB
Volume
253
Category
Article
ISSN
0167-2584

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Diamond (111) and (100) surface: ab init
✍ A. Scholze; W.G. Schmidt; P. Käckell; F. Bechstedt 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 407 KB

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