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Description
Fullerene, primarily known as C₆₀, presents intriguing spectral properties when ^12C atoms are substituted with ^13C isotopes. This study focuses on the specific configurations of ^13C substitution in C₆₀, particularly cases where one ^12C atom is replaced by ^13C at either a pentagonal or hexagonal position. While isolated substitutions offer limited configurations, increasing the number of ^13C atoms introduces a complex combinatorial challenge in determining the lowest-energy configurations. Here, we utilize D-Wave's quantum annealer to optimize these configurations, leveraging quantum computing's advantages in combinatorial optimization over classical methods. The resulting stable configurations of ^13C-substituted C₆₀ are then analyzed to produce their corresponding infrared spectra. This approach offers insights into the spectral signatures of fullerene isotopologues and demonstrates the potential of quantum computing in advancing spectral analysis methodologies.
