نوع مقاله : مقاله پژوهشی
چکیده تصویری
موضوعات
عنوان مقاله English
نویسندگان English
To investigate the geometric structure and the effect of metal type and number on the structure of cobalt and rhodium tetranuclear carbonyl cluster catalysts, geometric optimization on the tetranuclear metal clusters of cobalt [Co4(CO)12], rhodium [Rh4(CO)12] and various isomeric structures of mixed cobalt/rhodium metal clusters with different cobalt-rhodium ratios including [Co3Rh(CO)12], [Co2Rh2(CO)12] and [CoRh3(CO)12] were performed using density functional theory (DFT) calculations by B3LYP method and LANL2DZ basis set. The results revealed that in the case of mixed cobalt-rhodium compounds containing [Co3Rh(CO)12], [Co2Rh2(CO)12] and [CoRh3(CO)12], the calculated lowest energy is related to the carbonyl cluster isomeric form in which the rhodium atom is located in the apical region. In addition, the electronic properties and vibration spectroscopy of title compounds were investigated, and which results are in good agreement with the experimental data. The Natural Bond Orbitals (NBO) analysis and LUMO and HOMO energy levels are also calculated and discussed below.
کلیدواژهها English
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