Abstract
The X-ray absorption near-edge spectrum (XANES) has been calculated for the oxygen K-edge in cluster models of pure silica sodalite and a related sodalite containing Al. Results are reported which describe the dependence of the calculated near-edge spectrum on cluster size as well as the presence of Al and the charge-balancing Na cations. Prominent features of the calculated spectra appear to be correlated with the underlying structure of the cluster models. In agreement with other calculations and measurements of near-edge structure in oxides, backscattering of the outgoing photoelectron from 0 atom neighbors is the dominant source of XANES structure, whereas backscattering from Si atoms has a relatively minor effect. Also calculated was the spectrum of a small cluster model of α-SiO 2, which compared favorably with a previously reported experimental near-edge spectrum.
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