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An experimental and theoretical investigation of the thiophene/aluminum interface

2001; American Institute of Physics; Volume: 114; Issue: 2 Linguagem: Inglês

10.1063/1.1332080

1520-9032

R. I. R. Blyth, Florian Mittendorfer, J. Häfner, S. A. Sardar, R. Duschek, H. Netzer, Michael G. Ramsey,

Machine Learning in Materials Science

The adsorption of thiophene and 2, 2′-bithiophene on Al(111) has been studied using thermal desorption spectroscopy (TDS), angle-resolved UV photoemission (ARUPS), and work function measurements. Ab initio density functional theory calculations have been performed for thiophene on Al(111). Both thiophene and bithiophene bond only very weakly to Al(111), as indicated by TDS and calculations of the thiophene absorption energy, which is found to be only 0.54 eV. There is no indication of π-bonding in either the ARUPS data or the calculations. The calculated S–Al distance, 3.7 Å, is much greater than either measured or calculated S–metal distances for covalent bonding. The bonding is shown to be almost entirely electrostatic, with a small contribution from the sulfur lone pair. This is in direct contrast to calculations for Al–thiophene complexes which show covalent bonds between the Al atoms and the thiophene α carbons. The calculations show the molecule to be essentially flat, with a tilt angle of only 2° of the molecular plane relative to the surface. There is some indication of self-assembly of bithiophene on Al(111).