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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
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 |