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STM images from diamond surfaces: steps towards comparisons of experiment and theory |
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| Authors: | M. Sternberg Th. Frauenheim W. Zimmermann-Edling H. -G. Busmann |
| Affiliation: | a Technische Universität, Institut für Physik, Theoretische Physik III, D-09107, Chemnitz, Germany b Fraunhofer Institut für Angewandte Festkörperphysik, Tullastrasse 72, D-79108, Freiburg/Breisgau, Germany c Fraunhofer Institut für Angewandte Materialforschung, Lesumer Heerstrasse 36, D-28717, Bremen, Germany |
| Abstract: | Stable clean and hydrogenated diamond (100) and (111) surface reconstructions found by density functional molecular dynamics (DFMD) are characterized in their surface electronic properties. For sufficiently large surface slab supercells we have calculated the spatially resolved charge densities of the highest occupied surface states at constant height, which are compared with recently obtained images from scanning tunneling microscopy. The calculated charge-density distributions represent signatures of the considered surfaces which might be used to understand and to classify as-grown diamond surfaces. |
| Keywords: | Density functional calculations Diamond Scanning tunneling microscopy |
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