Probing vacancies in NiO nanoparticles by EXAFS and molecular dynamics simulations

In this work we apply a combination of classical molecular dynamics (MD) and ab initio multiple-scattering EXAFS approach (MD-EXAFS methodology) to study the influence of point defects (Ni vacancies) on the structure and lattice dynamics of NiO nanoparticles. A NiO nanoparticles model, able to reproduce the experimental Ni K-edge EXAFS spectra, has been developed and allowed us to obtain original information on the particle size, the amount of Ni vacancies, thermal disorder and atomic structure relaxation.