Encapsulation-induced alignment in endofullerenes
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 propert...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2025-08-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/m3m2-pcmw |
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| Summary: | 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 N_{2} inside of C_{60} 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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| ISSN: | 2643-1564 |