【摘 要】
：
Structural and electronic properties of bimetallic clusters AlnCom with n = 1～7 and m = 1～2 have been investigated using the B3LYP-DFT method. Structural optimiza
【机 构】
：
School of Chemistry and Material Science
【基金项目】
：
the Natural Science Foundation of Guangdong Province;国家自然科学基金
论文部分内容阅读
Structural and electronic properties of bimetallic clusters AlnCom with n = 1～7 and m = 1～2 have been investigated using the B3LYP-DFT method. Structural optimization and frequency analysis were performed at the CEP-121G level. The charge-induced structural changes in these anions were discussed. In addition, the corresponding total energies, binding energies, adiabatic electron affinities and vertical electron affinity were also presented and discussed. Our predicted vertical ionization potentials are in reasonable agreement with the experimental ionization potentials.Among different AlnCom and AlnCom- anions (n = 1～7, m = 1～2), Al4Co, Al6Co, Al4Co, Al6Co- and Al4Co2- are predicted to be species with high stabilities.
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