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A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB 24  - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory calculations. The global minima obtained for the MB 24  - (M = Sc, Ti, V, and Cr) clusters correspond to cage structures, and the MB 24  - (M = Mn, Fe, and Co) clusters have similar distorted four-ring tubes with six boron atoms each. Interestingly, the global minima obtained for the NiB 24  - cluster tend to a quasi-planar structure. Charge population analyses and valence electron density analyses reveal that almost one electron on the transition-metal atoms transfers to the boron atoms. The electron localization function (ELF) of MB 24  - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) indicates that the local delocalization of MB 24  - (M = Sc, Ti, V, Cr, and Ni) is weaker than that of MB 24  - (M = Mn, Fe, and Co), and there is no obvious covalent bond between doped metal and B atoms. The spin density and spin population analyses reveal that open-shell MB 24  - (M = Ti, Cr, Fe, and Ni) has different spin characteristics which are expected to lead to interesting magnetic properties and potential applications in molecular devices. The polarizability of MB 24  - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) shows that MB 24  - (M = Mn, Fe, and Co) has larger first hyperpolarizability, indicating that MB 24  - (M = Mn, Fe, and Co) has a strong nonlinear optical response. Hence, MB 24  - (M = Mn, Fe, and Co) might be considered as a promising nonlinear optical boron-based nanomaterial. The calculated spectra indicate that MB 24  - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. Our work enriches the database of geometrical structures of doped boron clusters and can provide an insight into new doped boron clusters.

rsc advances

Structures, and electronic and spectral properties of single-atom transition metal-doped boron clusters MB<sub>24</sub><sup>−</sup> (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni)

Structures, and electronic and spectral properties of single-atom transition metal-doped boron clusters MB24− (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni)

Structures, and electronic and spectral properties of single-atom transition metal-doped boron clusters MB₂₄⁻ (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni)