Koponen Laura, Tunturivuori Lasse, Puska Martti J, Nieminen Risto M
Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT Espoo, Finland.
J Chem Phys. 2007 Jun 7;126(21):214306. doi: 10.1063/1.2741524.
Optical absorption spectra have been calculated for a series of boron nitride fullerenelike cage structures BnNn of sizes n=12-36. The method used is a real-time, real-space implementation of the time-dependent density-functional theory, involving the full time propagation of the time-dependent Kohn-Sham equations. The spectra are found to be a possible tool for distinguishing between different boron nitride fullerene species and isomers. The trends and differences in the spectra are found to be related to the general geometry of the molecules. Comparison between local-density and generalized-gradient approximations for electron exchange-correlation functionals shows that both of them produce essentially the same spectral characteristics.
已计算出一系列尺寸为n = 12 - 36的氮化硼类富勒烯笼状结构BnNn的光吸收光谱。所采用的方法是含时密度泛函理论的实时、实空间实现，涉及含时Kohn-Sham方程的全时传播。发现这些光谱可能是区分不同氮化硼富勒烯种类和异构体的一种工具。光谱中的趋势和差异与分子的总体几何形状有关。电子交换关联泛函的局域密度近似和广义梯度近似之间的比较表明，它们产生的光谱特征基本相同。
