Yuan Tian and Karin Larsson
The main goal with the present work has been to study the possibility and thermodynamic stability for a sequential termination with either carboxylic groups (COOH), or amino groups (NH2), from an initially H-terminated diamond (111) or 100)-2x1 surface. It was shown that it is energetically preferable to terminate both types of surfaces with up to 50% with COOH species. Moreover, it was shown possible to terminate both types of surface with up to 100% coverage with NH2 species. In order to follow bond energy variations with variations in surface coverage, the averaged adsorption energies were also calculated. As expected, the lowest COOH coverage (of 6.25 %) resulted in the energetically most preferable adsorption energies. The situation with the NH2 group was identical for the diamond (111) surface, with the lowest surface coverage (of 6.25%) leading to the most preferable adsorption situation. For the situation with diamond (100)-2x1, the preferable adsorption situation was for a surface coverage of 43.75% NH2 species.
Partial Density of States (pDOS´s) were also calculated with the purpose to analyse the adsorbate-induced surface electronic properties. COOH-terminated diamond (100)-2x1 surface, as well as COOH- and NH2-terminated diamond (111) surfaces, where shown to display surface conductivities which were not observed for 100% H-terminated surfaces.
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