A Computational Characterization of CH<sub>4</sub>@C<sub>60</sub>

A Computational Characterization of CH<sub>4</sub>@C<sub>60</sub>

The recently synthetically prepared endohedral CH<sub>4</sub>@C<sub>60</sub> was characterized here using calculations—namely its structure, energetics, thermodynamics, and vibrational spectrum. The calculations were carried out with DFT (density-functional theory) methods, n...

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Bibliographic Details
Main Authors: Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz
Format: Article
Language:English
Published: MDPI AG 2024-02-01
Series:Inorganics
Subjects:
metallic and non-metallic endohedrals
fullerene encapsulation
stability calculations
theory–experiment comparison
Online Access:https://www.mdpi.com/2304-6740/12/3/64

Internet

https://www.mdpi.com/2304-6740/12/3/64

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