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Silicon nanostructures toxicity. An ab inito approach

Silicon nanoparticles are widely used in the medical area and until now they have not manifested toxicological effects in humans beings. In order to understand the physical properties that determine their low-toxicity, we perform ab initio computational simulations of silicon nanoclusters, pure, p-doped and hollow structured. The topological and electronic properties obtained pointed out to the number of dangling bonds and electronic density as fundamental parameters to locate active sites and directly related to toxicity, besides the size and surface chemistry of the silicon nanoparticle.