کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5396000 | 1505735 | 2014 | 6 صفحه PDF | دانلود رایگان |
- Development in the theoretical evaluation of photoelectron intensity from Ï-electronic states.
- Experimental and computed angular distribution by DFT and multiple-scattering theory.
- Characterization of the top five Ï-electronic states for picene (C22H14) film.
The recent development in the theoretical evaluation of photoelectron intensity from Ï-electronic states delocalized over a molecule is discussed. By comparing the experimental photoelectron angular distribution (PAD) from the organic molecular assemblies with computed PAD we show that the use of the initial-state orbitals by density functional theory and the final continuum states by multiple-scattering theory is suited for simulations of angle-resolved photoelectron spectrum (ARPES) and PAD. We demonstrate that the ARPES and PAD simulations are useful to characterize the top five Ï-electronic states for picene (C22H14) film.
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 195, August 2014, Pages 287-292