Laboratory for Nanophotonics, Rice University, Houston, Texas 77005-1892, USA.
ACS Nano. 2010 Sep 28;4(9):5269-76. doi: 10.1021/nn101589n.
The plasmon resonances in metallic nanorods are investigated using fully quantum mechanical time-dependent density functional theory. The computed optical absorption curves display well-defined longitudinal and transverse plasmon resonances whose energies depend on the aspect ratio of the rods, in excellent agreement with classical electromagnetic modeling. The field enhancements obtained from the quantum mechanical calculations, however, differ significantly from classical predictions for distances shorter than 0.5 nm from the nanoparticle surfaces. These deviations can be understood as arising from the nonlocal screening properties of the conduction electrons at the nanoparticle surface.
使用完全量子力学的含时密度泛函理论研究了金属纳米棒中的等离子体激元共振。计算出的光吸收曲线显示出明确的纵向和横向等离子体共振，其能量取决于棒的纵横比，与经典电磁模型非常吻合。然而，从量子力学计算中得到的场增强与经典预测在距离纳米颗粒表面小于 0.5nm 时有显著差异。这些偏差可以理解为由于纳米颗粒表面的传导电子的非局部屏蔽特性引起的。
