The Ti-L-2,L-3 edge spectra of rutile TiO2 have been calculated with the time-dependent density functional theory (TDDFT), employing the zero-order regular approximation (ZORA) at both scalar relativistic and spin-orbit coupling levels. The bulk rutile as well as its (110) surface has been considered with the aim of analyzing the sensitivity of the calculated Ti L-2,L-3 spectra to the different symmetry environments of the Ti atom in the two conditions. A good agreement with the experiment has been obtained in both cases. The inclusion in the theoretical scheme of both the configuration interaction and the spin-orbit coupling is essential to correctly describe the intensity distribution among the L-3- and L-2-edge transitions. The fine structures of the spectra reflect the symmetry environment of the absorbing Ti atom as well as the long range contribution from neighbor Ti atoms. (C) 2010 Elsevier B.V. All rights reserved.
Computational investigation of the L-2,L-3-edge spectra of bulk and (110) surface of rutile TiO2
Stener M;
2011
Abstract
The Ti-L-2,L-3 edge spectra of rutile TiO2 have been calculated with the time-dependent density functional theory (TDDFT), employing the zero-order regular approximation (ZORA) at both scalar relativistic and spin-orbit coupling levels. The bulk rutile as well as its (110) surface has been considered with the aim of analyzing the sensitivity of the calculated Ti L-2,L-3 spectra to the different symmetry environments of the Ti atom in the two conditions. A good agreement with the experiment has been obtained in both cases. The inclusion in the theoretical scheme of both the configuration interaction and the spin-orbit coupling is essential to correctly describe the intensity distribution among the L-3- and L-2-edge transitions. The fine structures of the spectra reflect the symmetry environment of the absorbing Ti atom as well as the long range contribution from neighbor Ti atoms. (C) 2010 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
