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

Abstract

Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc 2 ) 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 LuPc 2 with the H-passivated Si surface. The presented study can be considered to give a comprehensive description of the LuPc 2 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. © 2013 AIP Publishing LLC.

High Tolerance of Double-Decker Phthalocyanine toward Molecular Oxygen

“…The effect is clearly seen in the IPP but not in the OPP (see Figure 4 (A)), and it has to be remembered that in this polarization the two π * resonances can be attributed to different N atoms: the first one is mostly due to N azabridge →LUMO, while the second one is mostly due to N pyrrolic →LUMO. 25 This finding is reinforced by the intensity and the BE of the additional component in the N 1s spectra (Figure 2 spectrum (N3)), which suggests a strong charge withdrawal from the N atoms due to the spatial proximity. Both XPS and NEXAFS strongly suggest a charge withdrawal from the pyrrolic nitrogen, where most of the LUMO is localized.…”

“…Bidermane et al 25 The NEXAFS spectra show a clear dichroism, with the π * (σ * ) resonances dominating in the out of plane (inplane) polarization for the pristine LuPc 2 film.…”

The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopy

“…This omnipresence of the C α electronic states and the C γ contributions to HOMO in the total DOS illustrate significant characteristics linked to the anti-aromaticity of biphenylene which may provide a promising starting point for studies aiming at modifying its properties through substitution of ligands or adsorption on surfaces as already performed for other planar molecules. 33,[36][37][38][39][40][41] The experimental and the theoretical XA spectra are shown in Fig. 4.…”

“…The C 1s XA spectra were computed with the TransitionPotential Approach (TPA), [29][30][31] implemented in the StoBe code 20 which has been successfully used for different molecules. 22,32,33 In a TPA calculation, the electronic relaxation effects induced by the transition of an electron from an initial 1s to a final state are simulated by introducing a half core-hole at the excited 1s core level. The transition probability is obtained as absolute square of the oscillator strengths calculated from the transition matrix elements between initial state and final state in the dipole approximation.…”

Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

“…Single-molecular magnetic properties of terbium(III)-phthalocyaninato quintuple-decker complex as compared with those of other multipledecker complexes (triple-decker and quadrupole-decker phthalocyanines) were studied to characterize the relationship between magnetic interactions on the phthalocyanine ring by X-ray crystallography and magnetic measurements. 10) Experimental study of nuclear magnetic resonance (NMR), ultraviolet-visible-near infrared (UV-vis-NIR), infrared (IR) and Raman spectra, Near edge X-ray absorption fine structure spectroscopy and density functional theory (DFT) calculations of double-and triple-decker phthalocyanines rare earth(III) complexes, M(Pc)2 (M = Y, La) has been studied [11][12][13]. Especially, magnetic interactions and magnetic parameters of isotropic chemical shift, principle gtensor, V-tensor in electronic field gradient (EFG) and asymmetry parameters (η) in multi-decker types of metal phthalocyanine complex has been investigated for controlling nuclear spin dynamics and molecular design of single molecular magnetism and NMR quantum computer.…”