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On shape dependence of the toxicity of rutile nanoparticles
Journal of Nanoparticle Research ( IF 2.5 ) Pub Date : 2020-02-22 , DOI: 10.1007/s11051-020-4773-1
Martin Breza , Peter Šimon

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.

Graphical abstract



中文翻译:

金红石型纳米颗粒毒性的形状依赖性

使用基于B3LYP杂合官能团的DFT处理,[Ti 7 O 28 H 26 ] 2-的近似球形结构,[Ti 2 O 10 H 10 ] 2-的棒状结构和[Ti 7 O 30 H 10 ] 2−处于单重态自旋态的链及其与Cu 2+的中性络合物的结构为了评估各种形状的金红石型纳米颗粒的毒性,优化了在双峰基态自旋态下在各个末端或桥接氧位点配位的离子。为此,对上述研究系统中的铜-配体相互作用能参数和铜电荷进行了评估。球形结构比(几乎)相同大小的棒状链更具反应性。如电子密度转移到Cu 2+探针的程度所表明的,相反的关系表明它们的毒性程度。与球形相比,实验观察到的棒状纳米颗粒具有更高的细胞毒性,这可以用更高的电子密度转移至相互作用细胞来解释。

图形概要

更新日期:2020-02-22
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