Nonlinear optical and structural properties of M@C _N endohedrals (M = Li, Ca and Sc, N = 60 and 70)

Current through fullerenes with calcium atom encapsulated

“…24) The calculations indicated when Ca atom (ion) moves at a 0.7 (0.0) Å distance from the cage center; it reaches a minimum energy. 14,19) The direction of the molecule will be changing the number of contact points The transmission coefficients as a function of the energy of the electron which is emitted from the left electrode into Ca@C 60 and Ca 2+ @C 60 molecules are depicted in Fig. 2 with respect to V b = 0.5 V and V g = 0 (−) or 0.5 V (ÀÀ) when ions locate in off-center position.…”

“…is the conduction electron creation (annihilation) operator on the site i with spin σ (= ↑, ↓) and ε α is the on-site energy of the electrodes and will be set to zero. Hamiltonian of central part can be extended as 18,19) H…”

Structural, Electronic, and Nonlinear Optical Properties of C66H4 and C70Cl6 Encapsulating Li and F Atoms

“…The distinctive cavity structure of fullerenes allows them to trap atoms or clusters and form the so-called endohedral fullerenes . The first macroscopic quantity of endohedral fullerene La@C 82 was synthesized by Smalley et al in 1991, and since then, a wide variety of endohedral fullerenes have been developed. − Compared with parent fullerenes, endohedral fullerenes have been found to have better performance due to the charge transfer between trapped atoms and the external carbon cage, which make them important in various fields such as organic electronics, biomedicine, , cosmetics, nonlinear optics, , etc.…”