Computational Exploration of Xe Dimers Inside Fullerene Cages
Athul Santha Bhaskaran1, Sílvia Osuna1,2, Marcel Swart1,2
1Institut de Química Computacional i Catàlisi and Departament de Química Universitat de Girona Parc R+i Univ. Girona, Ed. Monturiol, c/ Emili Grahit 91, 17003 Girona, Spain.
The Journal of Physical Chemistry. A
|August 8, 2025
Summary
Tubular fullerenes are ideal for encapsulating xenon atoms. The smallest suitable fullerene is Xe2@C120, but larger ones hinder xenon-xenon bonding due to increased internal space.
Area of Science:
- Computational chemistry
- Materials science
- Nanotechnology
Background:
- Fullerenes are carbon-based nanomaterials with unique cage structures.
- Encapsulating noble gases within fullerenes is of interest for various applications.
- Understanding fullerene-cage interactions is crucial for designing novel materials.
Purpose of the Study:
- To determine the optimal fullerene cage for xenon dimer encapsulation.
- To investigate the structural and energetic factors governing xenon encapsulation.
- To explore the potential for xenon-xenon bonding within fullerene cages.
Main Methods:
- Density functional theory (DFT) calculations.
- Activation strain analysis (ASA).
- Systematic analysis of fullerene structures and xenon dimer interactions.
Main Results:
- Tubular-like fullerenes are superior for xenon atom encapsulation.
- The minimum diameter requirement for tubular fullerenes is proportional to the xenon van der Waals radius.
- Xe2@C120 is the smallest fullerene capable of stabilizing xenon dimers in an energetically favorable state.
- Larger fullerenes lead to increased xenon-xenon distances, inhibiting chemical bond formation.
Conclusions:
- Tubular fullerenes offer promising avenues for xenon encapsulation.
- Fullerene size and shape critically influence the interactions and bonding of encapsulated species.
- Xe2@C120 represents a key benchmark for xenon dimer stabilization within fullerene structures.
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