Abstract
Using DFT treatment based on the B3LYP hybrid functional, the nearly spherical structure of [Ti7O28H26]2−, the rod-like structures of [Ti2O10H10]2−, and [Ti7O30H10]2− chains in singlet ground spin states and the structures of their neutral complexes with Cu2+ ions coordinated at various terminal or bridging oxygen sites in doublet ground spin states are optimized in order to assess the toxicity of rutile nanoparticles of various shapes. For this purpose Cu-ligand interaction energy parameters and Cu charges in the above systems under study are evaluated. Spherical structures are more reactive than the rod-like chains of the (nearly) same size. The reverse relation holds for the degree of their toxicity as indicated by the extent of the electron density transfer to a Cu2+ probe. The experimentally observed higher cytotoxicity of the rod-like nanoparticles in comparison with the spherical ones might be explained by the higher electron density transfer to the interacting cells.
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Acknowledgments
We thank the HPC center at the Slovak University of Technology in Bratislava, which is a part of the Slovak Infrastructure of High Performance Computing (SIVVP Project ITMS 26230120002 funded by the European Region Development Funds) for computing facilities.
Funding
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 685817 (HISENTS) and from Slovak Grant Agency VEGA (contract no. 1/0139/20).
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Supplementary data contain calculated energy terms of the systems under study and the coordinates of the optimized structures of 1[Ti7O28H26]2−—model A, 1[Ti2O10H10]2—model B, and 1[Ti7O30H10]2−—model C.
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Breza, M., Šimon, P. On shape dependence of the toxicity of rutile nanoparticles. J Nanopart Res 22, 58 (2020). https://doi.org/10.1007/s11051-020-4773-1
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DOI: https://doi.org/10.1007/s11051-020-4773-1