Abstract
A first-principle study based on density functional theory was conducted to investigate the interaction of ethanethiol molecule with both defected and defect-free graphene. The calculated results reveal that the ethanethiol molecules can be bound to the surface of defected graphene more tightly in comparison with the defect-free graphene. The configurations and density of states of the combined systems show that the interaction between the ethanethiol molecule and defected graphene is quite different from the defect-free graphene, which is consistent with the Mulliken analyses. It is expected that the simulation results presented in this work would be valuable to the applications of various graphene- based nanometer devices.
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