Université de Lyon, F-69622 Lyon, France.
J Chem Phys. 2009 Nov 7;131(17):174302. doi: 10.1063/1.3257900.
We present the structural, electronic, and optical properties of bimetallic Ag(n)Ni(n) (n<or=7) clusters investigated in the framework of the density functional theory (DFT) (DFT and time-dependent DFT). The structure of Ag(n)Ni(n) clusters is found to be governed essentially by the formation of a Ni-core surrounded by silver atoms. The cohesive energies and the ionization potentials are calculated. The UV-visible absorption spectra of bimetallic clusters are compared to those of pure silver and nickel clusters. An interpretation of spectroscopic patterns in terms of contribution from s- and d-type excitations is also given. In particular the d electrons of nickel atoms are found to play a crucial role in the optical transitions in Ni-rich systems.
我们提出了在密度泛函理论（DFT）（DFT 和时间相关的 DFT）框架下研究的双金属 Ag(n)Ni(n)（n<=7）团簇的结构、电子和光学性质。Ag(n)Ni(n)团簇的结构主要由镍核周围的银原子形成。计算了结合能和电离势。比较了双金属团簇的紫外-可见吸收光谱与纯银和镍团簇的吸收光谱。还给出了基于 s 和 d 型激发贡献的光谱模式的解释。特别是镍原子的 d 电子在富含镍的系统中的光学跃迁中起着至关重要的作用。
