Abstract
The structure, stability and electronic properties of heteroatomic AB dimers, ABC trimers and ABCD tetramers (A, B, C, D = Al, Fe, Zr, Ce, and A ≠ B ≠ C ≠ D) have been systematically investigated by using a hybrid density functional B3LYP approach. All possible isomers for both trimers and tetramer are included in this work. The most stable geometry for trimers is found to be scalene triangle structure, and AlFeZrCe tetramer has a tetrahedral geometry as the ground state. The calculated spectroscopic constants are in good agreement with the available experimental and other theoretical results. The binding energy, HOMO-LUMO gap, excess charge, dipole moment and possible dissociation channels are also presented and discussed.
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