Abstract
The geometrical structure, electronic and magnetic properties of B-endoped C60 (B@C60) ligand sandwich clusters, TM&(B@C60)2 (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C60)]∞, have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (η5-coordinated) or hexagonal rings (η6-coordinated) of the endoped C60 ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the η6- and η5-coordinated bonding is energetically more favorable for V-(B@C60) and Cr-(B@C60) complexes, respectively. Interestingly, 1D infinite molecular wire [V&(B@C60)-η6]∞ is an antiferromagnetic half-metal, and 1D [Cr&(B@C60)-η5]∞ molecular wire is a ferromagnetic metal. The tunable electronic and magnetic properties of 1D [TM&(B@C60)]∞ SMWs are found under compressive and tensile stains. These findings provide additional possibilities for the application of C60-based sandwich compounds in electronic and spintronic devices.
Funder
National Natural Science Foundation of China
the Open Funds of the State Key Laboratory of Rare Earth Resource Utilization
Subject
General Materials Science,General Chemical Engineering