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Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters Al(n)Si(m)(0/+) with n = 3–16 and m = 1, 2
Structures of the binary Al(n)Si(m) clusters in both neutral and cationic states were investigated using DFT and TD-DFT (B3LYP/6-311+G(d)) and (U)CCSD(T)/cc-pvTZ calculations. Silicon-doped aluminum clusters are characterized by low spin ground states. For small sizes, the Si dopant prefers to be lo...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070575/ https://www.ncbi.nlm.nih.gov/pubmed/35529187 http://dx.doi.org/10.1039/c9ra04004h |