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Title: Electronic and structural properties at the interface between iron-phthalocyanine and Cu(110)

Electronic structure and adsorption geometry of Iron-Phthalocyanine (FePc) adsorbed on Cu(110) were investigated by using ultraviolet photoelectron spectroscopy (UPS) and first-principles density functional theory (DFT) calculations. The emission features α, β, γ, and δ originating from the FePc molecules in UPS spectra are located at 3.42, 5.04, 7.36, and 10.28 eV below Fermi level. The feature α is mostly deriving from Fe 3d orbital with some contributions from C 2p orbital. A considerable charge transfer from the Cu substrate to the Fe 3d orbital occurs upon the adsorption of FePc molecules. The angle-resolved UPS measurements indicate that FePc molecules adopt lying-down configurations with their molecular plane nearly parallel to the Cu(110) substrate at monolayer stage. In combination with the DFT calculations, the adsorption structure is determined to be that FePc molecule adsorbs on the top site of Cu(110) with an angle of 45° between the lobes of FePc and the [11{sup ¯}0] azimuth of the substrate.
Authors:
 [1] ;  [2] ;  [3] ; ; ; ;  [1]
  1. Department of Physics, Zhejiang University, Hangzhou 310027 (China)
  2. (China)
  3. Department of Physics, Hangzhou Normal University, Hangzhou 310036 (China)
Publication Date:
OSTI Identifier:
22255001
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EMISSION; FERMI LEVEL; INTERFACES; IRON; MOLECULES; PHOTOELECTRON SPECTROSCOPY; PHTHALOCYANINES; SPACE DEPENDENCE; SPECTRA; SUBSTRATES