Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium

Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium

A highly symmetrical core–shell Ih B12@Mg20C12 structure containing icosahedral B12 motif has been proposed in the framework of density functional theory. The core–shell B12@Mg20C12 structure has good kinetic and thermodynamic stability, which is verified by vibrational frequency analysis and molecu...

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Bibliographic Details
Main Authors:	Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang, Ying Liu
Format:	Article
Language:	English
Published:	Elsevier 2023-05-01
Series:	Results in Physics
Subjects:	Hydrogen storage Core-shell structure Density functional theory calculation
Online Access:	http://www.sciencedirect.com/science/article/pii/S2211379723001833

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