Adsorption of nucleotides on the rutile (110) surface

The present study aims at the computer-aided design of suitably functionalizedoxide surfaces for the integration of nanotubes into multi-purpose nano-electronic devices. The adsorption of cytidine monophosphate on the rutile(110) surface is investigated by density-functional-based tight-binding calculations. The most favorable amchoring of the nucleotide is bidentate via oxygen sites of the phosphate part. Adsorption occurs preferentially at two neighboring five-fold coordinated Ti atoms along the [001] direction, thus opening a pathway to an ordered adsorption of nanotubes along [001]. The electronic densities of states show that the aromatic part of the cytidine part remains unchanged upon adsoption on rutile. This implies that no significant changes occur in the nanotube binding capacity by pi-stacking of the aromatic part, hence, nucleotide-functionalized oxide surfaces are ideal substrates for the ordered, stable and electronically and chemically inert immobilization of nanotubes.