Abstract
We performed self-consistent charge density functional tight binding simulations to investigate the interactions between a decahedron Ti 7 cluster and graphene. Different adsorption behaviors of the cluster on perfect and defective graphene are characterized by adsorption energy, chemical potential, HOMO-LUMO energy gap, charge density differences, Mulliken populations on atoms, and molecular orbitals on HOMO and LUMO energy levels. Simulation results show that relatively contacting orientations of the cluster and graphene as well as adsorption positions greatly affect adsorption's packing configurations. The defective graphene improves high possibility for strongly binding the metal cluster. Apparent charge transfer occurs from the cluster to graphene for the adsorption on defective graphene. The molecular orbitals on the HOMO and LUMO energy levels present differences for different adsorption configurations. • A decahedron Ti 7 cluster and graphene • Different adsorption behaviors of the cluster on perfect and defective graphene • Adsorption energy, chemical potential, HOMO-LUMO energy gap • Charge density differences, Mulliken populations on atoms, and molecular orbitals on HOMO and LUMO energy levels
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