Chemical Physics Letters, Vol.682, 20-25, 2017
Superalkali@C-60-superhalogen: Structure and nonlinear optical properties of a new class of endofullerene complexes
We propose a new class of endofullerene complexes by encapsulating superalkali species (viz. FLi2, OLi3 and NLi4) within C-60 and then interacting with superhalogens (viz. BF4, BCl4 and BBr4). Our DFT calculations reveal that all M@C-60-BF4 (M = FLi2 < OLi3 < NLi4) endofullerene complexes are stable against complexation and deencapsulation. The first order mean hyperpolarizability (beta o) values decrease with the increase in the size of encapsulated superalkalis but increase with the increase in the size of superhalogen. The trend of bo values has been explained by TDDFT calculated parameters for crucial electronic transitions of endofullerene complexes. (C) 2017 Elsevier B.V. All rights reserved.