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Anisotropic atom displacement in Pd nanocubes resolved by molecular dynamics simulations supported by x-ray diffraction imaging

机译:X射线衍射成像支持的分子动力学模拟解决了Pd纳米立方体中的各向异性原子位移

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摘要

Nearly identical Pd nanocubes yield an x-ray powder diffraction pattern with interference fringes affording access to unprecedented structural details of nanocrystal size, shape, and complex atomic displacement for a billion-sized population. The excellent agreement between diffraction data and molecular dynamics (MD) provides strong experimental validation of MD simulations and the proposed data-interpretation paradigm. These results show that individual atomic displacements within the nanocubes are not only a function of disrupted bonds and the crystallographic plane of the adjacent surface, but are complex strain gradients extending across all surfaces of the particle strongly influenced by atomic displacements. This observation of nonuniform surface strain and the manner in which it is affected by different sizes, shapes, and locations within each facet could be the key to understanding many surface related properties of shaped nanocrystals including those associated with important catalysis applications.
机译:几乎相同的Pd纳米立方体产生具有干涉条纹的X射线粉末衍射图,从而为十亿人口提供了前所未有的纳米晶体尺寸,形状和复杂原子位移的结构细节。衍射数据与分子动力学(MD)之间的出色一致性为MD模拟和提出的数据解释范例提供了有力的实验验证。这些结果表明,纳米立方体中的单个原子位移不仅是键断裂和相邻表面的晶体学平面的函数,而且是在整个原子表面上延伸的,受原子位移强烈影响的复杂应变梯度。对非均匀表面应变及其受不同大小,形状和每个小平面内位置影响的方式的观察可能是理解成形纳米晶体的许多表面相关特性(包括与重要催化应用相关的特性)的关键。

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  • 来源
    《Physical review》 |2015年第15期|155414.1-155414.8|共8页
  • 作者单位

    University of Trento, Department of Civil, Environmental & Mechanical Engineering, via Mesiano 77, Trento 38123, Italy;

    University of Trento, Department of Civil, Environmental & Mechanical Engineering, via Mesiano 77, Trento 38123, Italy;

    University of Trento, Department of Civil, Environmental & Mechanical Engineering, via Mesiano 77, Trento 38123, Italy;

    Advanced Photon Source, 9700 S. Cass Ave., Argonne National Laboratory, Argonne, Illinois 60439, USA;

    Boston College, Merkert Chemistry Center, Department of Chemistry, 2609 Beacon St., Chestnut Hill, Massachusetts 02467, USA;

    Boston College, Merkert Chemistry Center, Department of Chemistry, 2609 Beacon St., Chestnut Hill, Massachusetts 02467, USA;

    Boston College, Merkert Chemistry Center, Department of Chemistry, 2609 Beacon St., Chestnut Hill, Massachusetts 02467, USA;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    catalytic methods;

    机译:催化方法;

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