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• W2890134002 abstract "Doped clusters by Si 16 cage encapsulating group‐IV metal atoms (M@Si 16 , M = Ti, Zr and Hf) are computationally investigated by both density functional theory (DFT) and high‐level CCSD(T) method. Their low‐energy structures are globally searched using a genetic algorithm based on DFT. The ground state structures of neutral and anionic M@Si 16 are determined by calculating the vertical and adiabatic detachment energies and comparing them with the experimental data. For neutral Ti@Si 16 , the Frank‐Kasper (FK) deltahedron with T d symmetry and distorted FK isomer with C 3 v symmetry are nearly degenerate as the ground state and may coexist in laboratory, while the distorted FK isomer is the most probable structure for Ti@Si 16 − anion. For neutral and anionic Zr@Si 16 and Hf@Si 16 clusters, the ground states at finite temperatures up to 300 K are the fullerene‐like D 4d bitruncated square trapezohedron. These theoretical results establish a more complete picture for the most stable structures of M@Si 16 clusters, which possess large gaps and may serve as building blocks for electronic and optoelectronic applications." @default.
• W2890134002 created "2018-09-27" @default.
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• W2890134002 date "2018-09-12" @default.
• W2890134002 modified "2023-10-17" @default.
• W2890134002 title "Revisit of large‐gap Si₁₆ clusters encapsulating group‐IV metal atoms (Ti, Zr, Hf)" @default.
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• W2890134002 doi "https://doi.org/10.1002/jcc.25545" @default.
• W2890134002 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30277594" @default.
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