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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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| Authors: | Rosa L Camacho-Mendoza Eliazar Aquino-Torres Julian Cruz-Borbolla Jose G Alvarado-Rodríguez Oscar Olvera-Neria Jayanthi Narayanan Thangarasu Pandiyan |
| Institution: | 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 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 3. División de Ingeniería en Nanotecnología, Universidad Politécnica del Valle de México, Av. Mexiquense, Tultitlán, Estado de México, C.P. 54910, Mexico 4. Facultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, México, DF, C.P. 04510, Mexico |
| 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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