Oviedo O A, Leiva E P M, Mariscal M M
INFIQC-Unidad de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba, 5000, Argentina.
Phys Chem Chem Phys. 2008 Jun 28;10(24):3561-8. doi: 10.1039/b801838c. Epub 2008 May 8.
We report on thermodynamic modeling and computer simulations on the electrochemical generation of metallic and bimetallic nanoparticles (NPs) by means of quenched molecular dynamics (QMD). The present results suggest that the spontaneous formation of core-shell NPs depends on several factors, i.e. size and shape of the core, chemical composition of the system, and under-/oversaturation conditions. Homo- and heteroatomic prototypical systems were considered. The former systems were Au and Pt. The latter were Ag(core)/Au(shell), Pt(core)/Au(shell), Au(core)/Ag(shell) and Au(core)/Pt(shell).
我们报告了通过猝灭分子动力学（QMD）对金属和双金属纳米颗粒（NP）进行电化学生成的热力学建模和计算机模拟。目前的结果表明，核壳纳米颗粒的自发形成取决于几个因素，即核的尺寸和形状、系统的化学成分以及欠饱和/过饱和条件。考虑了同原子和异原子原型系统。前者是金和铂系统，后者是银（核）/金（壳）、铂（核）/金（壳）、金（核）/银（壳）和金（核）/铂（壳）系统。
