Encapsulation-Induced Alignment in Endofullerenes

TL;DR

This paper investigates how the encapsulation of molecules like AlF and N2 inside C60 fullerenes induces a preferred alignment axis, despite minimal impact on their spectroscopic properties, using ab initio calculations.

Contribution

It introduces the concept of encapsulation-induced alignment in endofullerenes and demonstrates this effect through computational analysis of specific molecules inside C60.

Findings

Strong alignment of internal molecules inside C60

Minimal change in spectroscopic constants due to encapsulation

Encapsulation creates a preferred molecular axis

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.