Quantum-chemical studies of rutile nanoparticles toxicity I. Defect-free rod-like model clusters

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY
M. Breza, P. Simon
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引用次数: 10

Abstract

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.
金红石纳米颗粒毒性的量子化学研究I.无缺陷棒状模型团簇
摘要采用半经验PM6方法,优化了棒状[Ti40O124H81]7 -模型簇和Cu2+在不同位点配位的[Ti40O124H81Cu]5 -的结构,以评估金红石纳米颗粒的毒性。如果可以通过Cu2+探针的电子密度转移来评价棒状金红石纳米颗粒中单个Ti中心的相对毒性,则其最大值可归因于具有三个Ti - oh键的五配位角和六配位边Ti中心。然而,这些中心表现出最小的负相互作用能,这可以通过拐角Ti中心比其他中心更好的可达性来补偿。负相互作用能参数最大的Ti中心向Cu2+探针的电子密度转移程度最低。金红石纳米颗粒的破坏始于五配位的钛面中心。
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来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
自引率
12.50%
发文量
11
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