Effect of Coulomb interaction on the second-order nonlinear optical and magneto-optical properties of the endohedral La@C82 crystal with spatial dispersion

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

“…The hyperpolarizability β is defined as: for the electron transfer from the metal atom to the external carbon cage and the symmetry reduction after metal atom encapsulation. 39 The abovementioned NBO population analysis shows that the inner Li atoms transfer 0.88 and 0.89 electrons to the carbon cages of C 66 H 4 and C 70 Cl 6 , respectively. Moreover, the symmetry of the parent cages of C 66 H 4 and C 70 Cl 6 are C 2v and C s , respectively.…”

“…The comparison between the two results reflects that the halogen F atom is indeed inferior to the metal Li atom in improving the nonlinear optics of fullerenes. The reason why metal atoms can increase the first hyperpolarizability of fullerenes has been proposed as the reason for the electron transfer from the metal atom to the external carbon cage and the symmetry reduction after metal atom encapsulation . The abovementioned NBO population analysis shows that the inner Li atoms transfer 0.88 and 0.89 electrons to the carbon cages of C 66 H 4 and C 70 Cl 6 , respectively.…”

Single vacancy-defect endohedral metallofullerene-superhalogens: molecular topology and nonlinear optical responses of Na@C59[9-4]([8-5])-AlX4 (X = Cl, Br) systems

“…The results are in good agreement with the experimental findings reported by Zalesny et al 58 They studied the linear and nonlinear optical properties of C60–triphenylamine hybrids, where C60 serves as an acceptor and a triphenylamine unit is chosen as a donor, and it was observed that the electron correlation strongly enhanced the β values. Based on the few experimental results available in the literature, 59 the metal-to-cage charge transfer, which enhances the degree of delocalization of the π-electrons, 60 allows a mechanism to increase the optical nonlinearity responses in endohedral metallofullerenes Er 2 @C82. Using the z -scan technique and energy-dependent transmission measurements at 532 nm, Koudoumas et al 61 reported that reducing the symmetry of fullerenes would lead to an increase in optical nonlinearity, which is in good agreement with our findings.…”

“…Among the numerous studies on endohedral fullerenes (EFs), [1][2][3][4][5][6] the [60]fullerene (C60)-based metallofullerenes are the mainstream ones and considered as the most promising derivative, due to their high productivity and unique electronic structure, 7 which is manifested by the electron transfer from the inserted metal atom to the delocalized p-electrons. Recently the nonmetal endohedral fullerenes, particularly those containing one or multiple noble gas atoms (NG), [8][9][10] have attracted the most attention as they are, thermodynamically and kinetically, the most stable complexes.…”