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Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&(B@C(60)) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires

The geometrical structure, electronic and magnetic properties of B-endoped C(60) (B@C(60)) ligand sandwich clusters, TM&(B@C(60))(2) (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C(60))](∞), have been systematically studied using first-principles calculations....

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Detalles Bibliográficos
Autores principales:	Ji, Jie, Guo, Tianxia, Qian, Liyan, Xu, Xiaokang, Yang, Huanning, Xie, Yue, He, Maoshuai, Yao, Xiaojing, Zhang, Xiuyun, Liu, Yongjun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9415518/ https://www.ncbi.nlm.nih.gov/pubmed/36014635 http://dx.doi.org/10.3390/nano12162770

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