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.

ABSTRACT: 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 located at vertices having many edges. For larger sizes, the Si atom prefers to be endohedrally doped inside an Al _n 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 Al₄Si₂, Al₁₂Si and A

SUBMITTER: Tam NM 

PROVIDER: S-EPMC9070575 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature