The mixed-valent manganese [3 x 3] grid [Mn(III)4Mn(II)5(2poap-2H)6](ClO4)10.10H2O, a mesoscopic spin-1/2 cluster

TL;DR

This study analyzes the magnetic properties of a complex mesoscopic manganese grid using quantum mechanical calculations, revealing a ground state with total spin 1/2 and determining exchange parameters.

Contribution

It presents a detailed quantum mechanical analysis of a large manganese cluster, accurately determining exchange interactions using symmetry and a two-step fitting process.

Findings

Cluster has a total spin S = 1/2 ground state

All symmetries used to handle large Hilbert space

Exchange parameters accurately determined

Abstract

The magnetic susceptibility, and low-temperature magnetization curve, of the [3 x 3] grid [Mn(III)4Mn(II)5(2poap-2H)6](ClO4)10.10H2O is analyzed within a spin Hamiltonian approach. The Hilbert space is huge (4,860,000 states), but the consequent use of all symmetries and a two-step fitting procedure nevertheless allows the best-fit determination of the magnetic exchange parameters in this system from complete quantum mechanical calculations. The cluster exhibits a total spin S = 1/2 ground state; the implications are discussed.