Electronic and structural properties of Ti9XO20 (X=Ti, C, si, Ge, Sn and pb) clusters: A DFT study

•We have performed ab initio calculation on Ti9XO20 (X=Ti, C, Si, Ge, Sn and Pb) clusters.•There is a charge excess on guest atoms up to 1.5 times respect to pristine case.•The Ti10O20–Cd2 and Ti9CO20–Cd2 clusters shown an semiconductor and metallic behavior respectively.

The electronic and structural properties of Ti9XO20 (X=Ti, C, Si, Ge, Sn and Pb) clusters have been obtained in the density functional theory (DFT) framework. The changes in the bond length, binding energy, frontier orbitals, and electronic potential have been fully analyzed when one titanium atom in the (TiO2)10 cluster is replaced by elements with four valence electrons. When one titanium atom is substituted by one carbon atom, a charge excess among the guest and the surrounding oxygen atoms is generated, which is approximately 1.5 times that of the pristine case, and this structure has been shown to be the most stable among the studied systems. In addition, the Ti10O20–Cd2 and Ti9CO20–Cd2 clusters exhibit HOMO–LUMO gaps that have decreased by 0.58 and 2.12 eV, respectively, with respect to the bare cases.

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