Work

Encapsulation-induced alignment in endofullerenes

Year: 2025

Type: article

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 N 2 inside of C 60 by first computing the interaction between the internal molecule and the fullerene cage using 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.

Source: Physical Review Research

DOI: 10.1103/m3m2-pcmw

Authors: Jonathan Smucker, Jesus Pérez-Ríos

Institution: Stony Brook University

Language: English

Topic: Fullerene Chemistry and Applications

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,625

Funder: Simons Foundation