Ab initio study on the structures and stability of cationic nanoclusters

An ab initio study of cationic nanoclusters SiC+, SiC2 + , Si2C+, SiC3 +, Si2C2 + and Si3C+has been done. B3LYPmethod and 6-311++G** basis set have been used to optimize fully the geometries of the nanoclusters. Highestoccupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gaps and polarizability calculatedusing the B3LYP, G4MP2 and G4 methods. Among these methods, G4 has less systematic error, but since itscalculation cpu time is higher than G4MP2, G4MP2 method has been used in this study. The most stable structures ofthese nanoclusters have been determined. In the more stable structures, the carbon atoms are in the majority whereas inthe less stable structure the reverse is true.

کلیدواژه ها:

SiC cationic nanoclusters ، ab initio method ، Nanostructures