Growth model investigation of Vanadium-Benzene Polymer

TL;DR

This study uses density functional theory to explore the electronic and magnetic properties of Vanadium-Benzene sandwich clusters, revealing size-dependent magnetic behavior and potential for spin-polarized transport.

Contribution

It introduces a growth model analysis of Vanadium-Benzene clusters, identifying the critical size for properties similar to infinite wires and assessing their stability and transport potential.

Findings

Magnetic moments increase linearly with cluster size for n<8

Finite-size effects cause nonmonotonous magnetic behavior

Infinite Vanadium-Benzene wire is suitable for spin-polarized transport

Abstract

Electronic and magnetic properties of VnBzn+1 sandwich clusters are investigated using density functional theory. Growth model is applied to investigate the property change of Vanadium-Benzene sandwich clusters. Our results show that, for n<8, all V ions tend to put their spin in ferromagnetic state, and that the magnetic moments of VnBzn+1 increase linearly with n. Finite-size effects induce a nonmonotonous behavior of the VnBzn+1 magnetic properties. In the case of n=8, the electronic properties of VnBzn+1 has the same characteristics with the counterpart of Vanadium-Benzene infinite wire, hence, the critical length of VnBzn+1 is defined eight. Furthermore, our results demonstrate that Vanadium-Benzene infinite wire is a proper material for spin polarized transport and has a high stability in the presence of external electronic and magnetic fields.