We have studied the electron paramagnetic resonance (EPR) properties of a classical group of paramagnetic centers in solid KCl, the H center (a trapped Cl(2)(-) species) and the analogous O(2)(-) and N(2)(-) centers. The calculations have been performed at the density functional theory level using pure and hybrid exchange-correlation functionals in combination with cluster models embedded in point charges. The attention has been focused on the reproduction of key EPR parameters such as the g-and the A-tensors. The A-tensor is satisfactorily reproduced for all three species. The g-tensor is well described in the case of the H center, while large deviations are found for the O(2)(-) and N(2)(-) trapped radicals. The different behavior is rationalized in terms of different symmetries of the singly occupied molecular orbitals, s in Cl(2)(-) and p in O(2)(-) and N(2)(-).
DI VALENTIN, C., Pacchioni, G. (2009). g-tensor and hyperfine splitting of Cl(2)(-), O(2)(-), N(2)(-) defect centers in KCl from DFT calculations. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17(8), 084005 [10.1088/0965-0393/17/8/084005].
g-tensor and hyperfine splitting of Cl(2)(-), O(2)(-), N(2)(-) defect centers in KCl from DFT calculations
DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO
2009
Abstract
We have studied the electron paramagnetic resonance (EPR) properties of a classical group of paramagnetic centers in solid KCl, the H center (a trapped Cl(2)(-) species) and the analogous O(2)(-) and N(2)(-) centers. The calculations have been performed at the density functional theory level using pure and hybrid exchange-correlation functionals in combination with cluster models embedded in point charges. The attention has been focused on the reproduction of key EPR parameters such as the g-and the A-tensors. The A-tensor is satisfactorily reproduced for all three species. The g-tensor is well described in the case of the H center, while large deviations are found for the O(2)(-) and N(2)(-) trapped radicals. The different behavior is rationalized in terms of different symmetries of the singly occupied molecular orbitals, s in Cl(2)(-) and p in O(2)(-) and N(2)(-).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.