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...

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Detalles Bibliográficos
Autores principales: Tam, Nguyen Minh, Duong, Long Van, Cuong, Ngo Tuan, Nguyen, Minh Tho
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070575/
https://www.ncbi.nlm.nih.gov/pubmed/35529187
http://dx.doi.org/10.1039/c9ra04004h

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