Regular Article

Structure, stability, and electronic and magnetic properties of small Rh_nMn (n = 1–12) clusters

School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, P.R. China

^a e-mail: lvjin_sxnu@163.com

Received: 20 June 2017
Received in final form: 28 November 2017
Published online: 6 February 2018

Abstract

The structure, stability, and magnetic properties of Rh_n+1 and Rh_nMn clusters (n = 1–12) are systematically investigated within the framework of the generalized gradient approximation density-functional theory (DFT-GGA). The overall structural evolutionary trend shows that the ground state structures of the Rh_nMn are similar to that of the corresponding pure rhodium clusters except for n = 7, 9, 12, while the Rh₇Mn, Rh₉Mn and Rh₁₂Mn clusters occur substantially geometry reconstruction. The binding energy of Rh_nMn is decreased with the substitution of one Mn atom, thus indicating that Mn doping can weaken the stability of the Rh clusters. The fragmentation energy and the second-order difference energy of the ground-state Rh_nMn clusters imply that the Rh₃Mn, Rh₅Mn, Rh₈Mn and Rh₁₁Mn clusters are more stable than their neighbors. Compared with corresponding pure Rh_n clusters, the Mn atom doping increases the total magnetic moment of the Rh_nMn clusters in various degrees, and the physics origin of such a phenomenon is analyzed in detail based on the average bond length, magnetic coupling, and density of state.