AI Article Synopsis
- A study using density functional theory examines both pure scandium (Sc) and boron-doped Sc clusters, identifying B@Sc clusters as the smallest doped cages with an octahedral shape.
- The research indicates a size-dependent transition in the clusters at a specific size (N=6), changing the placement of the B atom from outside to inside the Sc cage.
- B doping improves the stability of Sc clusters, promotes high spin states, and reveals energy differences among stable spin states through molecular orbital analysis.
Article Abstract
A comprehensive study using density functional theory with the PBE functional and the Def2-TZVP basis set investigates the pure Sc and doped Sc B clusters with = 1-13 in three charged states. B@Sc clusters emerge as the smallest doped cages identified so far, distinguished by their near-perfect octahedral geometry, with a B atom centrally enclosed in the Sc cages. Structural analysis reveals size-dependent trends, with a critical size at = 6, marking a transition from exohedral to endohedral configuration, and a shift in the substitution-addition pattern of the B atom within the pure Sc host. Incorporation of a B atom induces electron redistribution, stabilizes high spin states and reduces energetic degeneracy. B-doping enhances the stability of the initial Sc clusters, showing a consistent preference for cationic isomers. A molecular orbital (MO) analysis provides a detailed explanation for the observed energy degeneracy among various stable spin states by delving into their electronic configurations.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11522958 | PMC |
| http://dx.doi.org/10.1039/d4ra06541g | DOI Listing |
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