煤基富勒烯电子性质和非线性光学性质的密度泛函理论研究  

Density functional theory studies on the electronic and nonlinear optical properties of coal-based fullerenes

作　　者：吴玉花[1,2] 王丽琼[1] 袁妮妮[1,3] 白红存[1] 冀永强[1,3] 

机构地区：[1]宁夏大学能源化工重点实验室,天然气转化国家重点实验室培育基地,宁夏银川750021 [2]宁夏大学人事处,宁夏银川750021 [3]宁夏大学化学化工学院,宁夏银川750021

出　　处：《计算机与应用化学》2013年第4期353-356,共4页Computers and Applied Chemistry

基　　金：国家重点基础研究发展计划(973)资助项目(2012CB723106);宁夏自然科学基金(NZ12136);宁夏大学科学研究基金(ZR1150和ZR1151)

摘　　要：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。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 C6o. 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.

关 键 词：煤基材料 富勒烯 介电常数 非线性光学性质 密度泛函理论 

分 类 号：TQ015.9[化学工程]