Abstract
By using the first-principles calculations, geometric, electronic, and magnetic properties of metallocene deposited on graphene are systematically investigated. Among all the metallocenes studied, only cobaltocene exhibits obvious charge transfer. Relatively delocalized ${e}_{1}$ orbitals of cobaltocene are responsible for $n$-type doping of graphene or nanoribbons, as well as for the spin-polarized current along the cobaltocene chains. We also propose that, based on our total energy calculations, cobaltocene may be used as a sensor to detect pentagonal defects in graphene by taking advantage of the rotation of cobaltocene's axis when located above pentagonal defects.
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