Structural transformations in CdSe nanoparticles: density functional theory approach.

: This paper addresses the multidimensional effects related with structural transformations of CdSe nanoparticles to human health and environment. The nanoparticles do undergo a wurtzite to rock salt transition that is analogous to that observed in bulk CdSe, it was observed that the limited extent of the crystallites affects both the thermodynamics and kinetics of the transition. The study reveals that the nanoparticles if suitably modified can be useful for biomedical applications.