Mazmira Mohamad, Rashid Ahmed, A Shaari, and Souraya Goumri-Said
Interfacial study between thiophene molecule and graphene surface is presented by employing density functional theory methods. To do so, interfacing separation distance is varied from 1.00Å to 2.50Å. Our reported HOMO-LUMO energy gap values, adsorption energy as well as binding energy show the existence of intermolecular forces accumulated from the attractive van der Waals and Pauli repulsion forces. It is noted subsequently that the growing intermolecular forces are very sensitive even to relatively a small change in the interfacing separation distance between the molecule and surface. In the electronic density of states, dense electrons population of the thiophene/graphene system is found with appearance of spinpolarization at energy Fermi level. Moreover, a slight magnetic behaviour on thiophene molecule, accompanied by a decrease in the magnetization of graphene surface, is observed in the presence of the molecule near to the surface.
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