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Figure 8
(a) Experimental and simulated XANES spectra measured at various positions corresponding to the elapsed time after initiation of the reaction with the addition of 5 wt% DDA, together with reference spectra for CdSe powder crystals and CdSe nanocrystals with an average diameter of 3 nm. Open circles indicate simulated XANES spectra. (b) Size-dependent XANES calculations for a wurtzite-structured CdSe cluster. The structural model of the CdSe cluster including five atoms is composed of the central Se atom and four first-shell Cd neighbors with their relative positions identical to that in the wurtzite CdSe crystal. Each subsequent calculation includes the next coordination shell around the central Se into the cluster. For example, the 17-atom cluster consists of the central Se, four first-shell Cd atoms and 12 second-shell Se atoms and so on. The calculation converges for a 147-atom cluster. Even for the 17-atom cluster the calculated XANES can produce most of the experimental features.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 18| Part 2| March 2011| Pages 272-279
https://doi.org/10.1107/S0909049510050545
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