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通过使用古典分子动力学的碳原子添加,对富勒烯集群生长机制的研究

A Allouch1, J Mougenot1, A Michau1

  • 1Laboratoire des Sciences des Procédés et des Matériaux (LSPM), CNRS UPR 3407, Université Sorbonne Paris Nord, Villetaneuse, France.

The Journal of chemical physics
|October 20, 2023
PubMed
概括

分子动力学模拟揭示了C36和C80富勒烯上不同的碳原子粘合机制. 不同的潜力 (SREBO和AIREBO) 预测碳粘合反应期间的各种配置和结构影响.

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