Abstract
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.
| Original language | English |
|---|---|
| Article number | 012027 |
| Journal | Journal of Physics: Conference Series |
| Volume | 430 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2013 |
| Event | 15th International Conference on X-Ray Absorption Fine Structure, XAFS 2012 - Beijing, China Duration: 22 Jul 2012 → 28 Jul 2012 |
OECD Field of Science
- 1.3 Physical Sciences
- 2.2 Electrical Engineering, Electronic Engineering, Information Engineering
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