The Structural Properties of Dopped and Substituted of Silicon on Fulleren C20H10 , A Computational Study

The substituted effects and doping silicon on fullerene C20H10 (bowl) in level of density theory B3LYP ⁄ 6-31G was investigated. The comparison of structures energy in substituted of C20H10Si (two fold dop 6 member) is more stable the other structures. The computed of electric field gradient (EFG) be evaluated on silicon atoms

کلیدواژه ها:

Electric Field Gradient ، Dop ، Substituted ، Si ، Fullerene