| Autor: |
Lüder, Johann, de Simone, Monica, Totani, Roberta, Coreno, Marcello, Grazioli, Cesare, Sanyal, Biplab, Eriksson, Olle, Brena, Barbara, Puglia, Carla |
| Předmět: |
|
| Zdroj: |
Journal of Chemical Physics; 2015, Vol. 142 Issue 7, p1-6, 6p, 1 Diagram, 2 Charts, 3 Graphs |
| Abstrakt: |
In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with ASCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction with hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
