Organometallic Wires Constructed from Transitional Metals and Anthracene: A Theoretical Study

TL;DR

This theoretical study explores organometallic wires made from transitional metals and anthracene, revealing their magnetic properties and potential for spintronic applications through first-principles calculations.

Contribution

It introduces a new class of TM-anthracene wires with diverse magnetic properties and potential advantages over benzene-based wires for spintronics.

Findings

V2(Ant) and Cr2(Ant) are half-metallic ferromagnets.

[TM2(Ant)] wires show enhanced magnetic properties due to charge transfer.

These wires may serve as better candidates for spintronic devices.

Abstract

The properties of organometallic wires [TM2(Ant)] constructed with transitional metals (TM = Sc, Ti, V, Cr, Mn and Fe) and anthracene (Ant) are investigated by first-principles calculations. As the gap between HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) of Ant is much smaller than that of benzene (Bz), much larger charge transfer (CT) occurs between TMs and Ant, which results in much more diverse magnetic properties in [TM2(Ant)] than in [TM2(Ant)]. Particularly, [V2(Ant)] and [Cr2(Ant)] are found to be half-metallic ferromagnets. As a result of this and the better structural stability, compared with [TM(Bz)], [TM2(Ant)] (like [V2(Ant)] and [Cr2(Ant)]) may be better candidates of spintronic devices. Furthermore, as the HOMO-LUMO gap of small pieces of graphene (SPG), such as pentacene and coronene, decreases with the increase of polycyclic number, the CT effects may also fit for the TM-SPG sandwich polymers which can also act as good spintronic materials.