Magnetism of Fullerene C60 Compared with Graphene Molecule by DFT Calculation, Laboratory Experiment and Astronomical Observation

TL;DR

This study combines DFT calculations, laboratory experiments, and astronomical observations to analyze the magnetic properties and spectral features of fullerene C60, revealing its non-magnetic nature and spectral similarities with certain astronomical objects.

Contribution

It provides a comprehensive multi-method analysis showing C60's non-magnetic state and its spectral correlation with astronomical data, proposing void-induced graphene molecules as a source of observed bands.

Findings

C60 is non-magnetic with Sz=0/2 according to DFT.

Spectral bands of C60 match laboratory and astronomical observations.

Void-induced graphene molecules can explain astronomical spectral features.

Abstract

Magnetism of fullerene C60 was studied by three methods of the density functional theory (DFT) calculation, laboratory experiment and astronomical observation. DFT revealed that the most stable spin state was non-magnetic one of Sz=0/2. This is contrary to our recent study on void induced graphene molecules of C23 and C53 to be magnetic one of Sz=2/2. Two graphene molecules combined model suggested that two up-spin at every carbon pentagon ring may cancel each other to bring Sz=0/2. Similar cancelation may occur on C60. Molecular vibrational infrared spectrum of C60 show four major bands, which coincide with gas-phase laboratory experiment, also with astronomically observed one of carbon rich planetary nebula Tc1 and Lin49. However, there remain many unidentified bands on astronomical one. We supposed multiple voids on graphene sheet, which may create both C60 and complex graphene molecules. It was revealed that spectrum of two voids induced graphene molecule coincident well with major astronomical bands. Simple sum of C60 and graphene molecules could successfully reproduce astronomical bands in detail.