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- W2472286732 abstract "We investigated the structures of the singly and doubly magnesium-doped silicon clusters in both neutral and cationic states, SinMgm0/+, with n = 1–10 and m = 1 and 2. Total atomization energies (TAEs), heats of formation (ΔHf), and binding energies (Ebs) were determined using the composite G4 method. The Ebs of the Mg-doped clusters are decreased with respect to those of the pure Si counterparts, irrespective of the charge state. As no experimental values are actually available for these systems, the predicted thermochemical values can be used with an expected error margin of ±3 kcal/mol (±0.15 eV or ±12 kJ/mol), due to the uncertainty on the experimental heat of formation of the silicon atom and of the method used. The growth sequence of the singly doped neutral SinMg is similar to that of the singly doped neutral SinLi clusters. In SinMg structures, the Mg atom tends to favor addition on either an edge or a face of the anionic ground-state structure Sin– framework. Only in Si8Mg, Mg substitutes a Si at..." @default.
- W2472286732 created "2016-07-22" @default.
- W2472286732 creator A5003396849 @default.
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- W2472286732 date "2016-07-11" @default.
- W2472286732 modified "2023-09-24" @default.
- W2472286732 title "Theoretical Study of the SinMgm Clusters and Their Cations: Toward Silicon Nanowires with Magnesium Linkers" @default.
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- W2472286732 doi "https://doi.org/10.1021/acs.jpcc.6b06051" @default.
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