Evidence of magnetic ordering of paramagnetic surface defects on partially hydroxylated MgO nanocrystals

EPR experiments carried out at various temperatures for partially hydroxylated nanocrystalline MgO exposed to atomic hydrogen reveal that the entrapped electrons arising from spontaneous dissociation of hydrogen atoms exhibit an antiferromagnetic ordering. The measured magnetic data is found to be compatible with a phenomenological model of interacting paramagnetic centres at high temperature, and with a Pauli like behaviour below a certain temperature. This is further corroborated with density functional calculations of the effective magnetic coupling parameter for Heisenberg model between entrapped electrons on suitable embedded cluster models of MgO nanocrystals.