Simulation of Diamond Surface Chemistry: Reactivity and Properties

Dear Colleagues,

The diamond material possesses very attractive properties, such as superior electronic properties (including high carrier mobility), a large electrochemical potential window, and a controllable surface termination. Boron-doped diamond surfaces, with attached Pt nanoparticles as the catalytic surface, are nowadays working as a new class of electrode materials. The boron-doped diamond electrode is a semiconducting material with very promising properties like (i) a wider potential window in aqueous solution, (ii) low background current, and (iii) corrosion stability in aggressive environments. The phenomena of diamond surface termination have experimentally been observed to significantly influence broad-band infrared reflectivity and conductivity. H-terminated diamond surfaces have been found to be hydrophobic, and to show unique p-type surface electronic conductivity. On the other hand, oxygen-terminated diamond surfaces generally show hydrophilic properties, but no electronic conductivity.

The surface reactivity of diamond is expected to affect both chemical processes at the surface and properties related to the surface electronic structure. Examples of factors with the capability to influence surface reactivity are (i) type of plane, (ii) surface termination, and (iii) doping. Theoretical modeling based predominantly on density functional theory (DFT) has, during the last decade, proven to become highly valuable in the explanation and prediction of experimental results. The simulation and theoretical analysis of surface reactivities in particluar has been shown to aid important information.

Within this Special Issue of Materials, the effect of surface plane, termination, and doping on diamond surface reactivity and properties will be especially highlighted by showing a number of examples from the fields of (a) diamond growth, (b) electrochemistry on diamond-based electrodes, (c) temperature-induced diamond-to-graphene formation, and (d) the functionalization of diamond surfaces in the field of bioimplants (especially bone regeneration).

Prof. Dr. Karin Larsson
Guest Editor

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• diamond
• surfaces
• theoretical simulations
• surfacetermination
• doping
• growth
• electrochemistry
• functionalization
• biomaterial