title: Magnetic mediation effect of a C impurity in a Mn-doped Zn₁₂O₁₂ nanocluster: a case of multiple exchange interactions.
abstract: The stability and exchange interaction mechanism of a doped Zn12O12 cluster with Mn and C atoms were investigated by first-principles calculations. For the Mn-doped Zn12O12 cluster, it is identified that a superexchange interaction deriving the hybridization between the Mn 3d(2/x)-2/y and O 2p(xy) orbitals dominates the Mn(↑)-Mn(↓) antiferromagnetic coupling, although a direct exchange interaction deriving the Mn-Mn bonding is also found. In order to turn the Mn spin state in the Mn-doped Zn12O12 cluster, C doping is undertaken to change the magnetic interactions of these impurities. It is proved that the C incorporation into the Mn-doped Zn12O12 cluster destroys the short-ranged antiferromagnetic coupling, where multiple exchange interactions take over, including the direct exchange interaction and the kinetic p-d exchange interaction partially due to the geometric distortion and surface effect with dangling bonds (sp(2)-like hybrids). It is concluded that the kinetic p-d exchange interaction plays a dominant role in Mn/C-doped Zn12O12 clusters.
authors.affiliation: School of Science, Hubei University of Technology, Wuhan 430068, People's Republic of China. Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy, Hubei University of Technology, Wuhan, 430068, People's Republic of China.
authors.forename: X G
authors.initials: XG
authors.lastname: Ma
authors.forename: Y F
authors.initials: YF
authors.lastname: Liu
authors.forename: N
authors.initials: N
authors.lastname: Liu
authors.forename: J C
authors.initials: JC
authors.lastname: Ren
authors.forename: G W
authors.initials: GW
authors.lastname: Xu
authors.forename: L
authors.initials: L
authors.lastname: Chu
authors.forename: H
authors.initials: H
authors.lastname: Lv
authors.forename: C Y
authors.initials: CY
authors.lastname: Huang
authors.forename: Y F
authors.initials: YF
authors.lastname: Zhu