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使用基于密度泛函理论的量子化学计算方法对煤基富勒烯进行了研究。重点关注由氮和硅掺杂C_(60)形成的杂化富勒烯结构。计算了这些杂化富勒烯的几何结构、稳定性、电子结构、介电常数和非线性光学性质并与未掺杂富勒烯相比较。研究发现,氮掺杂富勒烯失电子能力增强而硅掺杂富勒烯得电子能力增强。此外,根据计算结果可知掺杂可使富勒烯介电常数增大。对煤基富勒烯的非线性光学性质进行了探讨,发现氮掺杂富勒烯和硅掺杂富勒烯均具有比未掺杂富勒烯明显大的三阶非线性光学系数。
Coal-based fullerenes have been studied using quantum chemistry calculations based on density functional theory. The focus is on the hybrid fullerene structures formed by the C_ (60) doping of nitrogen and silicon. The geometrical structure, stability, electronic structure, dielectric constant and nonlinear optical properties of these hybrid fullerenes were calculated and compared with those of undoped fullerenes. It was found that the electron-donating ability of nitrogen-doped fullerenes is enhanced and that of silicon-doped fullerenes is enhanced. In addition, it can be seen from the calculation results that doping can increase the dielectric constant of fullerene. The nonlinear optical properties of coal-based fullerenes are discussed. It is found that both nitrogen-doped fullerenes and silicon-doped fullerenes have significantly larger third-order nonlinear optical constants than those of undoped fullerenes.