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Structures and Surface Energies of (100) and Octopolar (111) Faces of Halite (NaCl): an Ab initio Quantum-Mechanical and Thermodynamical Study

โœ Scribed by Bruno, Marco; Aquilano, Dino; Pastero, Linda; Prencipe, Mauro

Book ID
118206162
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
560 KB
Volume
8
Category
Article
ISSN
1528-7483

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โœ A. Scholze; W.G. Schmidt; P. Kรคckell; F. Bechstedt ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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