g-tensor and hyperfine splitting of Cl2–, O2–, N2– defect centers in KCl from DFT calculations

doi:10.1088/0965-0393/17/8/084005

g-tensor and hyperfine splitting of ${\rm Cl}_{2}^{-}$ , ${\rm O}_{2}^{-}$ , ${\rm N}_{2}^{-}$ defect centers in KCl from DFT calculations

Cristiana Di Valentin et al 2009 Modelling Simul. Mater. Sci. Eng. 17 084005 (10pp) doi: 10.1088/0965-0393/17/8/084005

PDF (412 KB) | References

Cristiana Di Valentin and Gianfranco Pacchioni¹
Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi, 53 – 20125, Milano, Italy
¹ Author to whom any correspondence should be addressed.
E-mail: gianfranco.pacchioni@unimib.it

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 ${\rm Cl}_{2}^{-}$ species) and the analogous ${\rm O}_{2}^{-}$ and ${\rm N}_{2}^{-}$ 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 ${\rm O}_{2}^{-}$ and ${\rm N}_{2}^{-}$ trapped radicals. The different behavior is rationalized in terms of different symmetries of the singly occupied molecular orbitals, σ in ${\rm Cl}_{2}^{-}$ and π in ${\rm O}_{2}^{-}$ and ${\rm N}_{2}^{-}$ .

Print publication: Issue 8 (December 2009)
Received 1 July 2009, in final form 8 September 2009
Published 23 November 2009

Post to CiteUlike |

Post to Connotea |

Post to Bibsonomy

g-tensor and hyperfine splitting of ${\rm Cl}_{2}^{-}$ , ${\rm O}_{2}^{-}$ , ${\rm N}_{2}^{-}$ defect centers in KCl from DFT calculations

Find related articles

Article options

Authors & Referees

g-tensor and hyperfine splitting of , , defect centers in KCl from DFT calculations

Find related articles

Article options

Authors & Referees

g-tensor and hyperfine splitting of ${\rm Cl}_{2}^{-}$ , ${\rm O}_{2}^{-}$ , ${\rm N}_{2}^{-}$ defect centers in KCl from DFT calculations