摘要
利用密度泛函理论(DFT)和波函数分析方法,从理论上探讨了三维碳球的光学性质.研究了紫外-可见光(Ultraviolet-visible,UV-vis)吸收光谱中的电子跃迁机制;通过跃迁密度矩阵图(Transition Density Matrix,TDM)和电荷差分密度图(Charge Density Difference,CDD),研究了三维碳球的电子激发特性;对拉曼(Raman)光谱进行了计算,并进一步解释了三维碳球的振动模式;利用静电势(Electrostatic Potential,ESP),研究了三维碳球与外界环境的相互作用;基于外加磁场下的磁感应电流,研究了三维碳球的电子离域程度.结果表明,三维碳球的吸收光谱主要在紫外光区域,并且有较强的电子离域能力.研究结果可为其他三维π共轭分子结构在线性光学和非线性光学中的应用提供理论基础.
Abstract
In this study,the optical properties of 3D carbon ball were theoretically investigated by using Density-Functional Theory (DFT) and wave function analysis. The electron-leaping mechanism in the Ultraviolet-visible (UV-vis) absorption spectrum was investigated. The electronic excitation properties of 3D carbon ball were investigated by Transition Density Matrix (TDM) and Charge Density Difference (CDD). Raman spectra were calculated and the vibrational modes of the 3D carbon ball were further explained. Meanwhile,the interaction between 3D carbon ball and the external environment was investigated using Electrostatic Potential (ESP),and the degree of electron delocalization of 3D carbon ball was investigated based on the magnetic induction current under the applied magnetic field.It is shown that the absorption spectra of three-dimensional carbon spheres are mainly in the ultraviolet region and that they have a strong electron delocalization capability. This study can provide a theoretical basis for the application of other 3D π-conjugated molecular structures in linear and nonlinear optics.
基金项目
辽宁省教育厅基本科研项目(青年项目)(LJKQZ2021129)
辽宁石油化工大学引进人才科研启动基金项目(2019XJJL-011)
维普
万方数据