{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["9(47)"],"submitter":["Tam NM"],"pubmed_abstract":["Structures of the binary Al <sub><i>n</i></sub> Si <sub><i>m</i></sub> 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 located at vertices having many edges. For larger sizes, the Si atom prefers to be endohedrally doped inside an Al <sub><i>n</i></sub> cage. Relative stability, adiabatic ionization energy and dissociation energies of each cluster size were evaluated. A characteristic of most Si doped Al clusters is the energetic degeneracy of two lowest-lying isomers. Calculated results confirm the high stability of the sizes Al<sub>4</sub>Si<sub>2</sub>, Al<sub>12</sub>Si and A"],"journal":["RSC advances"],"pagination":["27208-27223"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9070575"],"repository":["biostudies-literature"],"pubmed_title":["Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters Al <sub><i>n</i></sub> Si <sub><i>m</i></sub> <sup>0/+</sup> with <i>n</i> = 3-16 and <i>m</i> = 1, 2."],"pmcid":["PMC9070575"],"pubmed_authors":["Duong LV","Nguyen MT","Tam NM","Cuong NT"],"additional_accession":[]},"is_claimable":false,"name":"Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters Al <sub><i>n</i></sub> Si <sub><i>m</i></sub> <sup>0/+</sup> with <i>n</i> = 3-16 and <i>m</i> = 1, 2.","description":"Structures of the binary Al <sub><i>n</i></sub> Si <sub><i>m</i></sub> 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 located at vertices having many edges. For larger sizes, the Si atom prefers to be endohedrally doped inside an Al <sub><i>n</i></sub> cage. Relative stability, adiabatic ionization energy and dissociation energies of each cluster size were evaluated. A characteristic of most Si doped Al clusters is the energetic degeneracy of two lowest-lying isomers. Calculated results confirm the high stability of the sizes Al<sub>4</sub>Si<sub>2</sub>, Al<sub>12</sub>Si and A","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Aug","modification":"2025-04-18T14:13:36.268Z","creation":"2025-04-04T20:21:55.272Z"},"accession":"S-EPMC9070575","cross_references":{"pubmed":["35529187"],"doi":["10.1039/c9ra04004h"]}}