Quantum-chemical studies of rutile nanoparticles toxicity I. Defect-free rod-like model clusters
Department of Physical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, 812 37 Bratislava, Slovak Republic
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Abstract: Using the semiempirical PM6 method, structures of a rod-like [Ti40O124H81]7– model cluster and of [Ti40O124H81Cu]5– with Cu2+ coordinated at various sites were optimized in order to assess the toxicity of rutile nanoparticles. If the relative toxicity of individual Ti centers in rod-like rutile nanoparticles can be evaluated by the electron density transfer to a Cu2+ probe, its maximal values can be ascribed to the pentacoordinated corner and hexacoordinated edge Ti centers with three Ti-OH bonds. However, these centers exhibit the least negative interaction energies which can be compensated by the significantly better accessibility of the corner Ti center compared with that of the remaining ones. Ti centers with the most negative interaction energy parameters exhibit the lowest extent of electron density transfer to a Cu2+ probe. Rutile nanoparticles destruction starts at pentacoordinated Ti face centers.
Keywords: protonated rutile nanoparticle, PM6 semiempirical method, Cu(II) probe, electron density transfer, active centers
Full paper in Portable Document Format: acs_0340.pdf
Acta Chimica Slovaca, Vol. 12, No. 2, 2019, pp. 168—174, DOI: 10.2478/acs-2019-0023