Aluminum X-ray absorption near-edge spectra of some oxide minerals: Calculation versus experimental data |
| |
| Authors: | David A McKeown |
| |
| Institution: | 1. Institute for Structural and Functional Studies, University City Science Center, 3401 Market St., Suite 320, 19104, Philadelphia, PA, USA
|
| |
| Abstract: | Al X-ray absorption K-edge spectra were calculated for atom clusters which simulate Al surrounded by oxygens in tetrahedral and octahedral environments in five minerals, and are compared with experimental Al K-edge spectra from the same minerals. The experimental data show simple edges, for Al tetrahedra, that are shifted to lower energy by 2 eV compared with more complicated edges for Al octahedra. The calculated edge itself is due to a strong 1s to 3p resonance in the μ0 for Al. The shifting of the calculated edges is due to different molecular potentials used and different types of atomic scattering. The calculated edge features for tetrahedral Al are all similar, and are due primarily to single scattering from the tetrahedral oxygens. Calculated edge features for octahedral Al are more complicated and are dominated by multiple scattering. The calculated edge features resemble the experimental data, but are much larger in amplitude than their experimental counterparts. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
