Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine

I Bidermane; J Lüder; S Boudet; T Zhang; S Ahmadi; C Grazioli; M Bouvet; J Rusz; B Sanyal; O Eriksson; B Brena; C Puglia; N Witkowski

doi:10.1063/1.4809725

Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine

J Chem Phys. 2013 Jun 21;138(23):234701. doi: 10.1063/1.4809725.

Authors

I Bidermane¹, J Lüder, S Boudet, T Zhang, S Ahmadi, C Grazioli, M Bouvet, J Rusz, B Sanyal, O Eriksson, B Brena, C Puglia, N Witkowski

Affiliation

¹ Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala, Sweden. ieva.bidermane@physics.uu.se

PMID: 23802970
DOI: 10.1063/1.4809725

Abstract

Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc2) films on a stepped passivated Si(100)2×1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insights into the electronic structure. Photoelectron spectroscopy measurements have not revealed any noticeable interaction of LuPc2 with the H-passivated Si surface. The presented study can be considered to give a comprehensive description of the LuPc2 molecular electronic structure. The DFT calculations reveal the interaction of the two molecular rings with each other and with the metallic center forming new kinds of orbitals in between the phthalocyanine rings, which allows to better understand the experimentally obtained NEXAFS results.