【摘要】 采用推广的 Ｓｕ Ｓｃｈｒｉｅｆｆｅｒ Ｈｅｅｇｅｒ 模型和ｓｕｍｏｖｅｒｓｔａｔｅ 方法计算了掺杂的富勒烯分子 Ｃ７７ Ｘ（ Ｘ＝ Ｂ 或 Ｎ 原子） 的三阶非线性极化率 γ．计算结果表明：１） 与 Ｃ７８ 相比，各 Ｃ７７ Ｘ 分子的三阶非线性极化率γ的静态值均有不同程度的提高（３ —４０ 倍） ；２） Ｃ７７ Ｘ 的非线性动态光学响应不仅与掺杂原子有关，还与异构体种类和掺杂位置有关．更多还原

【Abstract】 Using the extened Su\|Schrieffer\|Heeger model and the Sum\|Over\|State method, we have calculated the third\|order nonlinear polarizability γ and its dispersion spectra for single substitutional fullerenes C\-\{77\} X(X =B or N atoms). The results indicate:(1) compared with C\-\{78\},each of the static values of γ through the substitutional doping increases to some extent (3—40 times);(2) the dynamic nonliear optical reponse of C\-\{77\} X not only depends on doping atoms, but also depends on the substituted isomers and doped sites. PACC: 3640; 4265K更多还原