A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C<sub>60</sub>

A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C<sub>60</sub>

Among C<sub>60</sub>’s diverse functionalities, its potential application in CO<sub>2</sub> sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule’s electronic structure, aspects of which remain debated and require greater...

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Bibliographic Details
Main Authors: Yuemin Liu, Yunxiang Gao, Tariq Altalhi, Di-Jia Liu, Boris I. Yakobson
Format: Article
Language:English
Published: MDPI AG 2024-09-01
Series:Nanomaterials
Subjects:
fullerene C<sub>60</sub>
MP2 method
delocalization
bond–antibond interaction
correlation
HOMO-LUMO gap
Online Access:https://www.mdpi.com/2079-4991/14/19/1576
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