SIZE EFFECT OF ENCASED ATOM ON ABSORPTION AND NONLINEAR OPTICAL PROPERTIES OF EMBEDDED METALLOFULLERENES M@C82 (M = Sc, Y, La)

Abstract

The linear absorption spectra and third-order nonlinear optical properties of M@ C 82 (M = Sc , Y , La ) nanostructural materials, whose configurations were optimized at the unrestricted open shell UB3LYP level, are simulated by the sum-over-states combined with the time-dependent UB3LYP methods. The obtained results show that the electronic absorption bands have redshifts, and the values of third-order nonlinear optical polarizabilities and two-photon absorption cross sections increase for M@ C 82 fullerenes (M = Sc , Y , La ) as the atomic radius of encased metal M increase in the order of Sc → Y → La . It is indicated that the electron-donating ability from the encased M atom to cage C 82 decreases or the electron-accepting ability from C 82 to M atom increases as the atomic radius of M increases, which results in third-order nonlinear optical response enhancement in the order of Sc @ C 82 < Y @ C 82 < La @ C 82. This gives a clue to design the nanostructural materials of encased fullerenes having a large nonlinear optical response.