Polarization of C60 by the surface electric field of GeS(001)
| Autor: | Amand Lucas, Patrick Senet, Luc Henrard, Ph. Lambin, P.A. Gravil, G. Gensterblum |
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| Jazyk: | angličtina |
| Rok vydání: | 1995 |
| Předmět: |
Chemistry
Intermolecular force Surfaces and Interfaces Condensed Matter Physics Molecular physics Surfaces Coatings and Films Ion Dipole symbols.namesake Low index single crystal surfaces Chemical bond Polarizability Computational chemistry Electric field Materials Chemistry symbols Molecule Fullerenes Semi-empirical models and model calculations Physics::Chemical Physics van der Waals force Surface electronic phenomena Germanium sulphide |
| Zdroj: | Surface Science. 329(3):199-205 |
| ISSN: | 0039-6028 |
| Popis: | The polarisation of C60 molecules on GeS(001) by the static electric field generated by the surface ions has been calculated using a simple model for molecular polarization with a local anisotropic polarizability for each carbon atom. The resulting molecular dipole is of the appropriate magnitude to explain the difference between the experimental surface dipole, and the calculated surface induced dipole upon adsorption of the C60 molecule. However the results imply that the C60 molecules sit above the close-packed rows of Ge ions in the surface, not in the shallow troughs of the surface corrugation. This can be explained in terms of the observed delocalisation of the C60 electrons towards the surface resulting in an additional attraction (repulsion) of the molecule to the Ge cations (S anions) beyond the purely van der Waals interaction, which also accounts for the observed increased molecule-substrate bonding relative to the intermolecular bonding. |
| Databáze: | OpenAIRE |
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