Scandium doping effects on structure, electrical and non-linear optical properties of C28 fullerene nanoclusters
کد مقاله : 1278-PHYSCHEM20
سیمین لشنی *، حمیدرضا شاملویی، زینب پرستاری
دانشگاه لرستان
چکیده مقاله:
In this research, the influence of Sc atom on the structure, and optical properties of C28 fullerene was studied. It was shown that the structure of fullerene drastically was affected by adsorption of Sc on its surface. Additionally it was shown that adsorption of Sc increases the values of Eg which predict that the Sc atom decrease its conductivity. Polarizability and hyperpolarizability of Sc@C28 were calculated and it was shown that the Sc atom has considerable effect on them. Higher polarizability was obtained for Sc atom adsorption on the 5556 location which is very high β0 equal to about 3 million atomic units.
کلیدواژه ها:
Fullerene, first hyperpolarizability, C28, NLO, Scandium
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است