| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5422881 | Surface Science | 2011 | 7 Pages |
Abstract
⺠In this study we simulate the Ti-L2,3 edge spectra of bulk and (110) surface of rutile with the time-dependent density functional theory. ⺠Relativistic effects are included via zero-order regular approximation at both scalar relativistic and spin-orbit coupling levels. ⺠The effect on the spectra of different symmetry environment of Ti atom in bulk and surface is discussed. ⺠Fine spectral features are successfully correlated with metal symmetry environment and long range effects.
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Chemistry
Physical and Theoretical Chemistry
Authors
R. De Francesco, M. Stener, G. Fronzoni,