Zn K edge and O K edge x-ray absorption spectra of ZnO surfaces: implications for nanorods.

ABSTRACT

Zn K edge and O K edge x-ray absorption near-edge structure (XANES) spectra of ZnO surfaces are calculated. The difference between theoretical XANES for ZnO surfaces and ZnO bulk is then compared to the earlier observed differences between experimental XANES for ZnO nanostructures and ZnO bulk as taken from the literature. It follows from our calculations that the differences between the experimental XANES of bulk ZnO and nanocrystalline ZnO is not due to the enhanced role of the surfaces in nanostructures. Rather, the difference in XANES has to reflect differences in the local geometry around the photoabsorbing sites. The dependence of XANES of ZnO surfaces on the polarization of the incoming radiation is also investigated theoretically and found to be similar as in the bulk.