Modeling polydispersive ensembles of diamond nanoparticles.

摘要: While significant progress has been made toward production of monodispersed samples a variety nanoparticles, in cases such as diamond nanoparticles (nanodiamonds) degree polydispersivity persists, so scaling-up laboratory applications to industrial levels its challenges. In many cases, however, monodispersivity is not essential for reliable application, provided that the inevitable uncertainties are just predictable functional properties. As computational methods materials design becoming more widespread, there growing need robust modeling ensembles capture structural complexity characteristic real specimens. this paper we present simple statistical approach and apply it nanodiamond, based on sets individual simulations have carefully selected describe specific sources responsible scattering fundamental properties, typically difficult eliminate experimentally. For purposes demonstration show how Fermi energy electronic band gap related different variations (sources), these results can be combined strategically yield statistically predictions properties an entire ensemble nanodiamonds, rather than merely one 'model' particle or non-representative sub-set.