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DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules

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Abstract

DFT studies of both the Fe4 cluster and the Fe(110) surface interaction with pyrrole, furan, thiophene, and selenophene showed that selenophene forms a stabler adsorbate iron complex than the other heterocyclic molecules; this is consistent with the binding energy data that were calculated between the Fe cluster and the Fe(110) surface with the heterocycles. Furthermore, when the adsorption of the compounds with the iron cluster was analyzed by molecular orbital studies, the orbitals of selenophene overlapped more strongly with the Fe atom than that of the other molecules. In TD-DFT, the π → π* peak observed for the molecules disappeared when they formed complexes, and there appeared a charge transfer band (ligand to metal), thus confirming the coordination of these molecules with the cluster. The data suggest that the chemisorption is an exothermic process.

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Acknowledgments

J.C and E. A deeply acknowledge financial support from CONACYT under Project 106474, and R.L.C for financial support from CONACYT under Project 162784. T.P thanks Dirección General de Asuntos del Personal Académico (Project PAPIIT No. IN217813). The authors also thank DGSCA-UNAM for providing the computational facilities.

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Authors and Affiliations

  1. Área Académica de Química, Universidad Autónoma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca–Tulancingo, Pachuca, Hidalgo, C.P. 42184, Mexico

    Rosa L. Camacho-Mendoza, Eliazar Aquino-Torres, Julian Cruz-Borbolla & Jose G. Alvarado-Rodríguez

  2. Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa, Mexico, DF, C.P. 02200, Mexico

    Oscar Olvera-Neria

  3. División de Ingeniería en Nanotecnología, Universidad Politécnica del Valle de México, Av. Mexiquense, Tultitlán, Estado de México, C.P. 54910, Mexico

    Jayanthi Narayanan

  4. Facultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, México, DF, C.P. 04510, Mexico

    Thangarasu Pandiyan

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  1. Rosa L. Camacho-Mendoza
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  2. Eliazar Aquino-Torres
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  3. Julian Cruz-Borbolla
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  7. Thangarasu Pandiyan
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Correspondence to Julian Cruz-Borbolla or Thangarasu Pandiyan.

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Camacho-Mendoza, R.L., Aquino-Torres, E., Cruz-Borbolla, J. et al. DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules. Struct Chem 25, 115–126 (2014). https://doi.org/10.1007/s11224-013-0254-9

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  • DOI: https://doi.org/10.1007/s11224-013-0254-9

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