Fen Clusters (n = 2–7) Interaction with Furan Ring: DFT Studies over Iron Surface Suitability for Furan Adsorption

The interaction of different iron clusters (Fe 2 , Fe 3 , Fe 4 , Fe 5 , Fe 6 and Fe 7 ) with furan compound was studied by density functional theory (DFT) and the results show that the compound possess suitable structural and electronic parameters for the metal adhesion. After analyzing the binding...

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Bibliographic Details
Published in:Journal of cluster science 2011-09, Vol.22 (3), p.459-471
Main Authors: Montiel, E., Cruz, J., Gonzales, J.-C., Jayanthi, N., Pandiyan, T.
Format: Article
Language:English
Subjects:
Adhesive bonding
Adsorption
Bonding
Catalysis
Charge density
Charge transfer
Chemistry
Chemistry and Materials Science
Clusters
Corrosion
Corrosion inhibitors
Density functional theory
Electrons
Energy
Furans
Inorganic Chemistry
Iron
Molecular orbitals
Nanochemistry
Optimization
Original Paper
Physical Chemistry
Surface chemistry
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Summary:The interaction of different iron clusters (Fe 2 , Fe 3 , Fe 4 , Fe 5 , Fe 6 and Fe 7 ) with furan compound was studied by density functional theory (DFT) and the results show that the compound possess suitable structural and electronic parameters for the metal adhesion. After analyzing the binding energy and molecular orbital studies, it is found that there is a bond between furan ring and metal. In the molecular orbital, since the HOMO localizes over furan ring, especially over C2=C3–C4=C5, the furan acts as donator (HOMO) and metal performs as acceptor (LUMO) in the interaction of furan with iron surface, transferring the high charge density mainly from the delocalization region of furan ring to the metal (L( σ ) → Fe).
ISSN:1040-7278
1572-8862
DOI:10.1007/s10876-011-0394-2