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In the past two decades, advances in the organic chemistry of fullerenes has enabled chemists to synthesise fully closed fullerene cages with atoms/molecules trapped inside [1-4], allowing the study of interesting effects that arise due to the confinement. In this report, a methodology to determine the INS spectrum of a single atom trapped inside a nano-cavity in a near-spherical symmetry by using a combination of theoretical and numerical methods is presented, along with experimental INS results of the 3He@C60 system in order to see if the atom inside behaves like a particle in a box or a harmonic oscillator as predicted by DFT simulations of the potential shape inside the cage. Previous experiments allowed the assignment of the first transition of 3He inside the cage, and based on those results, a theoretical energy diagram and INS spectrum of this system based on
the particle in a box system, is calculated and compared to experimental results obtained on IN1-LAGRANGE which show new features.
[1] K. Komatsu, M. Murata and Y. Murata,Science, 2005,307, 238–240
[2] Y. Morinaka, F. Tanabe, M. Murata, Y. Murata and K. Komatsu,Chem. Commun.,2010,46, 4532–4534
[3] K. Kurotobi and Y. Murata,Science, 2011,333, 613–616.
[4] A. Krachmalnicoff, et al, Nature Chemistry, 2016,8, 953–957
