Skip to main content
. Author manuscript; available in PMC: 2014 May 16.
Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2013 May 16;117(19):9673–9692. doi: 10.1021/jp311076w

Figure 3.

Figure 3

Representative examples of correlation functions Mljik Eq. 7 (a), (c) and selected elements of Redfield tensor (b), (d) for studied atomic models without doping (a),(b) and with Ru doping (c), (d). The units for Redfield tensor elements are inverse femtoseconds. Here we focus on analysis of those elements of autocorrelation function and Redfield tensor, which correspond to population transfer. Interestingly, the maximal absolute values appear for Rj,j,j±1,j±1. Note that, the elements of Redfield tensor connecting states near the bandgap |j − HO| < 2, |k − HO| < 2 are qualitatively different for doped and undoped models. For undoped model, the values of Rjjkk are vanishing. For Ru-doped model, the values of Rjjkk are of the order of .01 fs−1. Ru ion contributes states which facilitate the relaxation near the bandgap.