Influence of doping on chain-like TiO2 clusters: A DFT study

•The chain-like TiO2 clusters are doped with nitrogen and carbon atoms.•The electronic gap is reduced until three times from pristine clusters to carbon clusters.•All of them are stable according to real vibrational frequencies.

DFT calculations were carried out to determine the electronic and structural properties of titanium dioxide clusters either pristine or doped. In this work, a maximum size of approximately 1.5 nm for the three cases was considered. There are no drastic changes concerning the geometry for larger clusters; however there is an important reduction of electronic gap for doped clusters compared to pristine ones in all range considered. The pristine clusters enhance the visible-light photocatalytic activity, whereas those of systems doped with one nitrogen and carbon atom exhibit a spectral shift in the near-infra-red region due to the introduction of additional electronic states originating from the N and C 2p orbitals in the band gap.

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