Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20080 San Sebastián, Spain.
J Phys Condens Matter. 2012 Mar 14;24(10):104021. doi: 10.1088/0953-8984/24/10/104021. Epub 2012 Feb 21.
First-principles calculations are performed to obtain the dielectric function and loss spectra of bulk PdH(x). Hydrogen concentrations between x = 0 and 1 are considered. The calculated spectra are dominated by a broad peak that redshifts in energy with x. The obtained bulk dielectric function is employed to compute the loss spectra of PdH(x) spherical nanoparticles as a function of x. The dominant plasmon peak in the spherical nanoparticle is lowered in energy with respect to the bulk case. However, the dependence of the resonance energy on the hydrogen concentration is roughly similar to that in bulk.
采用第一性原理计算方法获取了 PdH(x)体相的介电函数和消光光谱，其中 x 的取值范围为 0 至 1。计算得到的光谱主要由一个随 x 增大而向能量低端红移的宽峰组成。利用得到的体相介电函数，我们进一步计算了 PdH(x)球形纳米颗粒的消光光谱随 x 的变化。与体相相比，球形纳米颗粒中的等离子体共振峰向能量低端移动。然而，共振能量随氢浓度的变化趋势与体相大致相似。
