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Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca(2)-Doped Magnesium Ca(2)Mg(n) (n = 1–15) Clusters

Here, by utilizing crystal structure analysis through the particle swarm optimization (CALYPSO) structural searching method with density functional theory (DFT), we investigate the systemic structures and electronic properties of Ca(2)Mg(n) (n = 1–15) clusters. Structural searches found that two Ca...

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Detalles Bibliográficos
Autores principales:	Li, Chenggang, Cui, Yingqi, Tian, Hao, Ren, Baozeng, Li, Qingyang, Li, Yuanyuan, Yang, Hang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9144718/ https://www.ncbi.nlm.nih.gov/pubmed/35630876 http://dx.doi.org/10.3390/nano12101654

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