C60 building blocks with tuneable structures for tailored functionalities

We show that C60 fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered structures and 3D van der Waals crystals where the molecules adopt varied...

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Bibliographic Details
Main Authors: Darius Kayley, Bo Peng
Format: Article
Language:English
Published: Elsevier 2025-06-01
Series:Computational Materials Today
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S2950463525000067
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