Simulation of Diamond Surface Chemistry: Reactivity and Properties

The diamond material possesses very attractive properties, such as superior electronic properties (when doped), in addition to a controllable surface termination. During the process of diamond synthesis, the resulting chemical properties will depend not only on the adsorbed species but also on the type of substitutional doping element. The combination of adsorbate and dopant will thus have the ability to influence both the chemical and electronic properties of a diamond surface. All resulting (and interesting) properties of doped and terminated diamond surfaces make it clear that these types of material modifications are very important for a variety of applications that are based on photoactivated chemical processes. Theoretical modeling has been shown to act as an important scientific tool in explaining and predicting experimental results. Simulation of the dependence of, e.g. surface termination and doping on diamond material properties, is expected to give important information about various surface electronic properties (like photo-induced surface electrochemistry).