Issue 42, 2024

Effect of exohedral functionalization on the magnetic properties in the dysprosium-containing endohedral fullerene DySc2N@C80(CF2)

Abstract

We present a quantum-chemical study of the effect of exohedral functionalization with a CF2 group on the lowest electronic states and the zero-field splitting pattern in a potential single-molecule magnet (SMM) compound DySc2N@C80(CF2). Multiconfiguration perturbational methodology is applied to various spin states of the endohedral compound, comparing different active spaces and state-averaging schemes in order to check for the possible involvement of orbitals other than 4f-Dy in the nondynamical electronic correlation and to suggest the most appropriate computational parameters. Combining the spin–orbit coupling calculations with perturbational corrections, we demonstrate that the interactions within the endohedral cluster and with the fullerene cage exert only a small effect on the non-relativistic approximation to the electronic states of the Dy3+ ion, yet they are significant enough to alter the parameters of zero-field splitting depending on the orientation of the DySc2N cluster inside the fullerene cage.

Graphical abstract: Effect of exohedral functionalization on the magnetic properties in the dysprosium-containing endohedral fullerene DySc2N@C80(CF2)

Supplementary files

Article information

Article type
Paper
Submitted
07 Dec 2023
Accepted
04 Oct 2024
First published
07 Oct 2024

Phys. Chem. Chem. Phys., 2024,26, 26765-26771

Effect of exohedral functionalization on the magnetic properties in the dysprosium-containing endohedral fullerene DySc2N@C80(CF2)

V. E. Khinevich, S. M. Sudarkova and I. N. Ioffe, Phys. Chem. Chem. Phys., 2024, 26, 26765 DOI: 10.1039/D3CP05959F

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