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Encapsulation-induced alignment in endofullerenes

Jonathan Smucker* and Jesus Pérez-Ríos

  • *Contact author: jonathan.smucker@stonybrook.edu
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Phys. Rev. Research 7, 033149 – Published 13 August, 2025

DOI: https://doi.org/10.1103/m3m2-pcmw

Abstract

Methods for creating endofullerenes have been steadily improving since their discovery, allowing for new types of endofullerenes to be created in larger numbers. When a molecule is trapped in a fullerene, the fullerene creates a harmonic trapping potential that leaves most of the fundamental properties of the internal molecule intact. The fullerene cage does create a preferred axis for the internal molecule, which we refer to as the encapsulation-induced alignment of the molecule. We explore the alignment of AlF and N2 inside of C60 by first computing the interaction between the internal molecule and the fullerene cage using ab initio electronic structure methods. Our results show that the internal molecules are found to be strongly aligned despite finding that all the calculated spectroscopic constants are relatively unaffected by the fullerene cage.

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Phys. Rev. Research 7, 033149– Published 13 August, 2025
  • Received 23 January 2025
  • Accepted 3 June 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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