ArticleJournal of molecular modeling2025
Geometrical and electronic structures, stability, and aromaticity of copper-doped boron clusters B
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextBesides small pure boron clusters which have been well studied, doped boron clusters, in particular with transition metal dopants, are also increasingly investigated due to their unique geometrical structures accompanied by novel physical and chemical properties. However, studies on copper-doped boron clusters are still scarce despite copper being a transition metal with important properties. In this context, the geometry, stability, and electronic properties of copper-doped boron clusters B
methodIn this work, the geometry optimization and the following molecular orbital analyses of B
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