Abstract

The structures, properties, and bonding character for the Si binary carbonyl and isocarbonyl monovalent cations, Si(CO)2+ (2B1), COSiCO+ (2A‘ ‘), and Si(OC)2+ (2B1), in their doublet states have been investigated using four density functional theory (DFT) methods and the MP2 method with the 6-311+G* and aug-cc-pvtz basis sets. Results indicate that, for the binary carbonyl and isocarbonyl Si cations, there exist three stable isomers; all of them exhibit V-type structures in the doublet state, and no linear geometry has been found. The most stable isomer is Si(CO)2+ (2B1), the dicarbonyl Si cation, and can be assigned to the global energy minimum. The other two isomers are COSiCO+ (2A‘ ‘), the carbonyl and isocarbonyl Si cation, and Si(OC)2+ (2B1), the di-isocarbonyl Si cation. They lie 22.8 and 40.9 kcal/mol above Si(CO)2+ (2B1) at the CCSD(T)/aug-cc-pvtz level. The calculated results and bonding analysis have indicated that the binding strength of CO with Si+ by the C-terminal is stronger than that by th...

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