Graph Neural Network Determine the Ground State Structures of Boron or Nitride Substitute C<sub>60</sub> Fullerenes

Graph Neural Network Determine the Ground State Structures of Boron or Nitride Substitute C<sub>60</sub> Fullerenes

Substitutional doping of fullerenes represents a significant category of heterofullerenes. Due to the vast number of isomers, confirming the ground state structure poses considerable challenges. In this study, we generated isomers of C<sub>60−<i>n</i></sub>B<sub><i&g...

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Bibliographic Details
Main Authors: Linwei Sai, Beiran Du, Li Fu, Sultana Akter, Chunmei Tang, Jijun Zhao
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Nanomaterials
Subjects:
heterofullerenes
graph neural network
Pólya’s enumeration theorem
deep learning
Online Access:https://www.mdpi.com/2079-4991/15/13/1012
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