Multiple scattering calculations have been used to study the effects of coordination number, geometry, symmetry and polyhedral distortion on the titanium XANES spectra. The calculations show the influence of each parameter to the Ti K-edge XANES spectra and in particular how the polyhedral distortion affects the spectrum. The small clusters used for the calculations represent some possible geometries of titanium atoms in silicate glasses, where Ti is coordinated by oxygen and is found to be in different geometrical environments, mainly as a function of glass composition.
Paris, E., Romano, C., Wu, Z. (1995). Application of multiple scattering calculation to the study of local geometry in silicate glasses of geological interest. PHYSICA. B, CONDENSED MATTER, 208-209, 351-355 [10.1016/0921-4526(94)00693-P].
Application of multiple scattering calculation to the study of local geometry in silicate glasses of geological interest
ROMANO, Claudia;
1995-01-01
Abstract
Multiple scattering calculations have been used to study the effects of coordination number, geometry, symmetry and polyhedral distortion on the titanium XANES spectra. The calculations show the influence of each parameter to the Ti K-edge XANES spectra and in particular how the polyhedral distortion affects the spectrum. The small clusters used for the calculations represent some possible geometries of titanium atoms in silicate glasses, where Ti is coordinated by oxygen and is found to be in different geometrical environments, mainly as a function of glass composition.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
