Abstract
First-principles calculations were performed to study the adsorption properties of TiO2/M (M=Co or Fe or Ni) used as materials for DNA detection. The absorption energy, magnetic moment, density of states and charge transfer were studied to distinguish the effect of magnetic atoms in TiO2 used for DNA detection. Among the three doping systems, the Ni-doped TiO2 (TiO2/Ni) shows the best adsorption properties. Therefore, the Ni add-on TiO2 (TiO2 + Ni) has been further studied as a contrast. Additionally, solvent effects were considered in order to better simulate the biological environment. The Ni element may have promising application potential for the DNA detection.
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