Mariscal Marcelo M, Dassie Sergio A, Leiva Ezequiel P M
Unidad de Matemática y Física, Facultad de Ciencias Químicas, Instituto de Investigaciones en Fýsico-Quýmica de Cýrdoba, Universidad Nacional de Córdoba, Córdoba 5000, Argentina.
J Chem Phys. 2005 Nov 8;123(18):184505. doi: 10.1063/1.2104487.
In the present work, a new way to obtain bimetallic nanoclusters of different structures and chemical compositions is proposed, which is based on computer simulations. Collision processes between two metal clusters of different natures are simulated through molecular-dynamics simulations using many-body potentials. Diverse diffusion mechanisms and structures can be observed, depending on the metals combined and the initial kinetic energies. The nanostructures we have found are core-shell (Pt-Au), alloyed (Pd-Au), and three-shell onionlike (Cu-Ag).
在本研究中,提出了一种基于计算机模拟来获得具有不同结构和化学成分的双金属纳米团簇的新方法。通过使用多体势的分子动力学模拟来模拟两种不同性质的金属团簇之间的碰撞过程。根据所组合的金属和初始动能,可以观察到不同的扩散机制和结构。我们发现的纳米结构有核壳结构(铂 - 金)、合金结构(钯 - 金)和三壳洋葱状结构(铜 - 银)。