Spin-Dependent Vibrational Spectra of the Gd@C60 Endohedral Metallofullerene

Abstract

We present an ab initio calculation of the structures and the IR spectra of the endofullerene Gd@C₆₀ in different spin states. The lines in the IR spectra of Gd@C₆₀ endofullerenes have been found to lie in the range of 10–1540 cm^–1. The frequencies and the intensities of the lines depend on the spin state and molecular symmetry of the endofullerene. The frequencies of coupled vibrations of the metal atom and the carbon cage have been shown to lie in the range of 10–160 cm^–1 and vary significantly with a change in the spin state. The spin dependence of the vibrational spectra of endofullerenes makes it possible to monitor their spin state by measuring the frequencies of their lines in the IR range, which is important for nanoelectronics and quantum-information science.