Theoretical modelling

Quantum mechanical methods like DFT and molecule dynamics (MD) are useful for modeling materials and for simulating their properties. Within the research program inorganic chemistry there are several ongoing projects, which are described below

Catalytic processes on diamond surfaces

In this project, the development of a completely new technology for the direct photocatalytic conversion of carbon dioxide into fine chemicals and fuels using visible light, is proposed. The approach utilises the unique property of man-made diamond, now widely available at low economic cost, to generate solvated electrons upon light irradiation in solutions (e.g. in water and ionic liquids). The ultimate outcome of the project will be the development of a novel technology for the direct transformation of CO2 into organic chemicals using illumination with visible light. Our approach lays the foundation for the removal and transformation of CO2 and at the same time a chemical route to store and transport energy from renewable sources. This will have a transformational impact on society as whole by bringing new opportunities for sustainable production and growth.

Bioadhesion on diamond surfaces

The diamond material possesses very attractive properties, such as superior electronic properties (when doped), biocompatibility, chemical inertness, in addition to a controllable surface termination. All resulting (and interesting) properties of a terminated diamond surface, make it clear that surface termination is very important for especially those applications in which diamond can function in the field of implant materials. The present theoretical activities focus on the combined effect of diamond surface planes and termination, on the adhesion of important biomolecules for bone regeneration and vascularization [Arginine-Glycine-Aspartic acid (RGD), Chitosan, Heparin, Bone Morphogenetic Protein 2 (BMP2), Angiopoietin 1(AGP1), Fibronectin and Vascular Endothelial Growth Factor (VEGF)]. The calculated results, using predominantly force field calculations, show that the binding (non-covalent) of the biomolecules are in proportion with their molecular weights. Moreover, the terminated diamond (111) surfaces are generally observed to display a larger binding of the biomolecules, relative to diamond (100)-2x1. In addition, a predominant variation in adhesion energy for the various surface termination situations, have been observed.

Simulation of diamond and graphene growth

The study of the effect of different dopants on diamond growth and properties has shown to be of great importance for many application fields within science and technology of today. Examples of such fields are optics, electrochemistry, electronics and field emission. The effects of substitutional doping by sulfur, or phosphorous, have experimentally been studied thoroughly. It is not only the changes in the electronic properties that have been observed, but it is clear that these dopant elements can have a great impact on the diamond surface morphology and growth rate when using chemical vapor deposition methods (CVD).

It is common to construct a transistor based on graphene positioned ontop of metals, such as Cu, or positioned ontop of Si-based hybrid subtracts, such as SiC and SiO2. However, the transistor constructed from graphene ontop of the metal surfaces most often shows undesired properties. When substituting SiO2 with diamond, the current-carrying capacity of graphene can be increased. Diamond has recently been suggested to be used as a substrate for the deposition of an epitaxial monolayer of graphene. Thus, synthetic diamond, which can function as a heater spreader, is a natural candidate for the use as a bottom dielectric substrate in graphene devices.