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Density Functional Study of Onion-Skin-Like [As@Ni_12As_20]^3- and [Sb@Pd_12Sb_20]^3- Cluster Ions



J Zhao, Rui-Hua Xie


A comprehensive study of the structural and electronic properties of the interesting onion-skin-like [As@Ni_12As_20]^3- cluster ion, characterized by Moses et al. [Science 300, 778(2003)], was carried out using first principles calculations based on density functional theory. The calculated interatomic distances agree well with experiment. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for [As@Ni_12As_20]^3- are found to be fivefold-degenerate with h_u and h_g symmetries, respectively, and its HOMO-LUMO gap is determined to be 0.2 eV lower than that of C_60. The static dipole polarizability of [As@Ni_12As_20]^3- is about 2 times larger than that of C_60. The optical gap of [As@Ni_12As_20]^3- is predicted to be redshifted by about 1.4 eV relative to that of C_60. The possibility ofsynthesis of [Sb@Pd_12Sb_20]^3- is proposed.
Chemical Physics Letters


ab initio, cluster, DFT, fullerene, gap, polarizability


Zhao, J. and Xie, R. (2021), Density Functional Study of Onion-Skin-Like [As@Ni_12As_20]^3- and [Sb@Pd_12Sb_20]^3- Cluster Ions, Chemical Physics Letters (Accessed June 16, 2024)


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Created October 12, 2021