The geometries, electronic structures and magnetic properties of TM doped C_n(TM = Fe, Co, Ni, n = 9–15) clusters: a density functional theory investigation

¹ Shijiazhuang Tiedao University Sifang College, Shijiazhuang 050228, P.R. China
² Department of Physics, Hebei Normal University, Shijiazhuang 050024, P.R. China

^a e-mail: chenzhaohua66@126.com

Received: 26 March 2014
Accepted: 28 May 2014
Published online: 11 July 2014

Abstract

The geometries, binding energies, electronic structures and magnetic properties of TMC_n clusters (TM = Fe, Co, Ni, n = 9–15) have been systematically investigated with the generalized gradient approximation (GGA) based on all-electron density functional theory. Optimization results indicate that TMC₉ clusters prefer linear structures with the TM atom at one end, while monocyclic planar structures are predicted to be the most favorable for TMC_n (n = 10–15) clusters. The calculated second-order energy differences and fragmentation energies indicate that the magic numbers for stability appear at n = 10, 12, 14 for FeC_n, and n = 11 and 14 for CoC_n and NiC_n, implying that these clusters possess relatively higher stability. Mülliken population analysis shows that charge always transfers from the TM atoms to C atoms. The magnetic moment of TMC_n clusters mainly is located mainly on the TM atom. The 3d electrons in the TM atom play a dominant role in the determination of the magnetism of the TM atom.