Adsorption properties of a single uranium atom adsorbed on perfect and defective Graphene

Based on the density-function theory, we have systematically investigated the adsorption of a single uranium (U) atom on perfect and defective graphene. We find that U atom is most likely to stay on the hollow site of perfect graphene. The energy barrier for migrating a U atom from one hollow site to another hollow site is 454 meV, which indicates the adsorption is stable at room temperature. Moreover, U atom on defective graphene sheet is much more stable than that on pure graphene due to the formation of strong chemical bond. The adsorption energy is as large as 5.08∼9.37 eV. We also find that all adsorption systems are spin-polarized and their corresponding magnetic moment are in the range of 1.53∼5.07_μB. The strong adsorption and large magnetic moments endow these systems with potential applications in the collection for U atoms, spintronic devices and catalytic materials.