The Electronic Structure of Gold−Platinum Nanoparticles: Collecting Clues for Why They Are Special
The Electronic Structure of Gold−Platinum Nanoparticles: Collecting Clues for Why They Are Special
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DOI：
10.1021/jp112224t
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发表时间：
2011-03
影响因子：
3.7
通讯作者：
Linn Leppert;S. Kümmel
中科院分区：
文献类型：
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作者：
Linn Leppert;S. Kümmel
我们提出了一个密度泛函研究的电子和几何结构的Au-Pt纳米粒子与多达40个原子。我们的第一性原理计算一致地显示出核壳生长模式，定性地证实了以前半经验计算的结果。小合金团簇的平均键长表现出“Vegard定律”型行为，与其特定的几何形状无关。我们研究了静态电偶极子极化率，Kohn-Sham态密度和空间轨道结构，作为Au-Pt粒子特殊的催化相关电子性质的可能指标。我们的研究结果表明，原子结构的微小变化可能会大大影响纳米合金颗粒的表面性质。
We present a density functional study of the electronic and geometric structure of Au−Pt nanoparticles with up to 40 atoms. Our first-principles calculations consistently show a core−shell growth pattern, qualitatively confirming the findings of previous semiempirical calculations. The average bond lengths of small alloy clusters show a “Vegard’s law” type behavior independent of their specific geometry. We investigate the static electric dipole polarizability, the Kohn−Sham density of states, and the spatial orbital structure as possible indicators for the special, catalysis-relevant electronic properties of Au−Pt particles. Our results show that small changes in the atomic structure may considerably influence the surface properties of nanoalloy particles.