镁小团簇的光学响应
Optical response of small magnesium clusters
摘要：
我们预测，由于团簇电子的等离子体激元振荡的共振激发，在4-5 eV的区域内，小的Mg团簇的光吸收强烈增强。基于含时密度泛函理论（TDDFT），采用从头算方法计算了N=11的中性Mg团簇的光吸收光谱.预测的共振的性质已阐明的从头计算的结果与经典的米氏理论的结果进行比较。分析了团簇形变引起的等离子体共振的分裂。通过对多个钠原子团簇的实验计算，以及与其它方法和实验结果的比较，证明了所用计算方案的可靠性。
英文摘要：
We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters consisting of up to N=11 atoms have been calculated using ab initio framework based on the time dependent density functional theory (TDDFT). The nature of predicted resonances has been elucidated by comparison of the results of the ab initio calculations with the results of the classical Mie theory. The splitting of the plasmon resonances caused by the cluster deformation is analysed. The reliability of the used calculation scheme has been proved by performing the test calculation for a number of sodium clusters and the comparison of the results obtained with the results of other methods and experiment.
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