6533b7d5fe1ef96bd1263c01
RESEARCH PRODUCT
Probing NiO nanocrystals by EXAFS spectroscopy
Janis TimoshenkoAleksandr KalinkoAlexei KuzminAndris Anspokssubject
Absorption spectroscopyExtended X-ray absorption fine structureChemistryNon-blocking I/OAb initio02 engineering and technologyGeneral ChemistryCrystal structure021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesNanocrystalline materialCondensed Matter::Materials ScienceAb initio quantum chemistry methodsComputational chemistry0103 physical sciencesMaterials ChemistryPhysical chemistryCondensed Matter::Strongly Correlated ElectronsCrystallite010306 general physics0210 nano-technologydescription
Abstract The structure relaxation in nanocrystalline NiO (nano-NiO, 13 nm crystallite size) has been studied by X-ray absorption spectroscopy at the Ni K-edge at 300 K. Conventional single-scattering analysis of the EXAFS signals from the first two coordination shells showed a lattice volume expansion by about 1% and a contraction of the Ni–O bonds by about 0.5% in nano-NiO compared to microcrystalline NiO. A more sophisticated approach, based on a combination of classical molecular dynamics and ab initio multiple-scattering EXAFS theory, allowed us to interpret both static relaxation and lattice dynamics in nano-NiO.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-12-01 | Solid State Communications |