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- W2974617963 abstract "To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S 2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn 5 S 2 isomers. The Mn 2 S, Mn 2 S 2 clusters are more stable than their neighbors. However, the MnS, S 2 , and Mn 5 I 2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S 2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn 6 S clusters is the largest. For the Mn[Formula: see text]S 2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn 2 S 2 cluster is the largest." @default.
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- W2974617963 date "2019-09-10" @default.
- W2974617963 modified "2023-09-27" @default.
- W2974617963 title "Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters" @default.
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- W2974617963 doi "https://doi.org/10.1142/s0217979219502540" @default.
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