The electronic and magnetic properties of 3d VIIB and VIII atom-substituted C20 cage

Abstract

To analyze the contributions of the metal atoms to stabilize and synthesize the small cage-like carbon clusters, the configurations, electronic and magnetic characteristics of Mn-, Fe-, Co- and Ni-substituted C[Formula: see text] cage have been investigated using the PBE functional. The results demonstrate that the TM (TM[Formula: see text]=[Formula: see text]Mn, Fe, Co and Ni) substitution decreases the structural stability of the C[Formula: see text] cages, while increases the activity of the C[Formula: see text] cages. Electronic migrations between the TM atoms and C atoms are less. All the TM–C bonds of the TMC[Formula: see text] and TM2C[Formula: see text] clusters display covalent bond characters. The [Formula: see text] orbitals of TM atoms lose electrons, the [Formula: see text] and [Formula: see text] orbitals of TM atoms obtain electrons. The special distributions of the HOMO states of the TMC[Formula: see text] and TM2C[Formula: see text] clusters are mainly from the hybridization of the C [Formula: see text] orbitals and the TM [Formula: see text] orbitals. The Mn2C[Formula: see text] cages display the highest spin polarization.