Myshlyavtsev Alexander V, Stishenko Pavel V, Svalova Anna I
Omsk State Technical University, Prospekt Mira 11, Omsk 644050, Russia.
Phys Chem Chem Phys. 2017 Jul 21;19(27):17895-17903. doi: 10.1039/c6cp07571a. Epub 2017 Jun 29.
In this study, we identified stable configurations for three nanoparticle structure motifs (icosahedral, decahedral and cuboctahedral) of eight transition metals (Cu, Ag, Au, Pd, Ni, Rh, Ir, and Pt) ranging in size from 140 to 3000 atoms. We made simple yet precise analytical approximations of the energy of the stable configurations as a function of nanoparticle size and calculated the structure crossover sizes from these approximations. We then analyzed the surface structure of the nanoparticles in terms of the distribution of the coordination numbers and active sites. We found that low-coordinated atoms are most preferable for cuboctahedral forms and for lighter metals - Cu, Ni and Rh. Compared to other considered metals, gold nanoparticles exhibited unique features as follows: the least amount of low-coordinated atoms, the largest fraction of (111) faces on its surface and a concave reconstruction of five-fold vertices.
在本研究中，我们确定了八种过渡金属（铜、银、金、钯、镍、铑、铱和铂）的三种纳米颗粒结构 motif（二十面体、十面体和立方八面体）的稳定构型，其原子数范围为 140 至 3000 个。我们对稳定构型的能量作为纳米颗粒尺寸的函数进行了简单而精确的解析近似，并根据这些近似计算了结构交叉尺寸。然后，我们根据配位数和活性位点的分布分析了纳米颗粒的表面结构。我们发现，低配位原子对于立方八面体形式以及较轻的金属——铜、镍和铑最为有利。与其他考虑的金属相比，金纳米颗粒表现出以下独特特征：低配位原子数量最少，其表面（111）面的比例最大，以及五重顶点的凹面重构。
