Relativistic Density Functional Theory Study on the 139 La Chemical Shifts and Electronic Spectra of La 2 @ C 72
Relativistic Density Functional Theory Study on the 139 La Chemical Shifts and Electronic Spectra of La 2 @ C 72
复制标题
La 2 @ C 72 139 La化学位移和电子能谱的相对论密度泛函理论研究
DOI：
10.1166/jctn.2009.1053
复制
发表时间：
2009
影响因子：
--
通讯作者：
Zhanxian Gao
中科院分区：
文献类型：
--
作者：
P. Jin;Weihong Mi;C. Hao;Shenmin Li;Zhanxian Gao
利用基于零阶正则近似（ZORA）的相对论密度泛函方法（DFT），从动力学和热力学稳定性的角度比较了La2 @ C72的两个同分异构体，即#10611和#10958。10611的139La化学位移计算结果与实验观察结果非常吻合，表明10611是该金属富勒烯分子的主要构型。为了进一步证实这一结论，我们利用相对论时间依赖密度泛函理论（TDDFT）方法模拟了这两种异构体的电子吸收光谱，同样，异构体#10611与实验结果吻合得相当好。
By means of relativistic density functional theory method (DFT) based on the zeroth-order regular approximation (ZORA), we compare the two isomers, i.e., #10611 and #10958 of La2 @ C72 in the view of both kinetic and thermodynamic stability. The calculated 139La chemical shift for isomer #10611 is in excellent agreement with the experimental observation, suggesting that isomer #10611 is the main configuration of this metallofullerene molecule. To further confirm this conclusion, the electronic absorption spectra of these two isomers are simulated using relativistic time-dependent density functional theory (TDDFT) method, again isomer #10611 agrees reasonably well with the experimental results.