Ab initio study on the structures and stability of si-m C_n (m+n≤4) cationic nanoclusters
کد مقاله : 1337-PHYSCHEM20
نویسندگان:
فرزانه السادات میرشمسی *
دانشجو
چکیده مقاله:
An ab initio study of cationic nanoclusters SiC+, SiC_(2 )+,Si_2 C+,SiC_3+,Si_2 C_2+ and Si_3 C^+has been done. B3LYP method and 6-311++G** basis set have been used to optimize fully the geometries of the nanoclusters. Highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gaps and polarizability calculated using the B3LYP, G4MP2 and G4 methods. Among these methods, G4 has less systematic error, but since its calculation cpu time is higher than G4MP2, G4MP2 method has been used in this study. The most stable structures of these nanoclusters have been determined. In the more stable structures, the carbon atoms are in the majority whereas in the less stable structure the reverse is true.
کلیدواژه ها:
SiC cationic nanoclusters; ab initio method; Nanostructures
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است