  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.
