CAJ | 학술논문

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 C60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。
사용기우밀도범함이론적양자화학계산방법대매기부륵희진행료연구。중점관주유담화규참잡 C60형성적잡화부륵희결구。계산료저사잡화부륵희적궤하결구、은정성、전자결구、개전상수화비선성광학성질병여미참잡부륵희상비교。연구발현，담참잡부륵희실전자능력증강이규참잡부륵희득전자능력증강。차외，근거계산결과가지참잡가사부륵희개전상수증대。대매기부륵희적비선성광학성질진행료탐토，발현담참잡부륵희화규참잡부륵희균구유비미참잡부륵희명현대적삼계비선성광학계수。
The coal-based fullerenes were investigated by quantum chemistry calculations based on density functional theory. Special attentions were pad to the heterofullerenes obtained by nitrogen and silicon doping the buckminsterfullerene C60. The structures, stabilities, electronic structures, dielectric constants and nonlinear optical properties of the hybrid cages were calculated and compared with those of the pristine cage. It is found that the ability to lose electrons is enhanced for the nitrogen doped cage while the ability to gain electrons is enhanced for the silicon doped cage. Besides, doping with heteroatom would increase the dielectric constants of the cages according to the obtained results. The nonlinear optical properties of the coal-based fullerenes were also discussed. The third-order nonlinear optical constants of nitrogen and silicon doped cages exhibit obvious larger values than that of pristine C60 cage.