An investigation of adatom bonding at metals by the electron localization function
An investigation of adatom bonding at metals by the electron localization function
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通过电子定位函数研究金属上的吸附原子键合
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
G. Brivio
中科院分区：
文献类型：
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作者：
N. Bonini;M. I. Trioni;G. Brivio
在本文中，在从头算密度泛函框架内，我们研究了果冻描述的简单金属表面上孤立原子的化学吸附中的电荷重排。我们将注意力集中在电子定位函数 (ELF) 上，并说明该函数如何补充总电荷密度等值线图，以帮助理解化学吸附。讨论了 Li、Cl、Si 和 Fe 吸附原子的 ELF。在所有这些情况下，ELF 都表现为电荷重排的更丰富、更直接和视觉信息丰富的模式。通过改变Fe的原子-表面距离，讨论了化学吸附键的形成以及大多数和少数自旋布居所发挥的作用。在本文中，在从头算密度泛函框架内，我们研究了由果冻描述的简单金属表面上孤立原子的化学吸附中的电荷重排。我们将注意力集中在电子定位函数 (ELF) 上，并说明该函数如何补充总电荷密度等值线图，以帮助理解化学吸附。讨论了 Li、Cl、Si 和 Fe 吸附原子的 ELF。在所有这些情况下，ELF 都表现为电荷重排的更丰富、更直接和视觉信息丰富的模式。通过改变 Fe 的原子-表面距离，讨论了化学吸附键的形成以及大多数和少数自旋布居所发挥的作用。
In this article, within an ab initio density functional framework, we study the charge rearrangement in chemisorption of an isolated atom on a simple metal surface described by jellium. We focus our attention on the electron localization function (ELF) and illustrate how this function can complement the total charge density contour plots for the understanding of chemisorption. The ELF of Li, Cl, Si, and Fe adatoms are discussed. In all such cases the ELF shows itself as a wealthier, more immediate and visually informative pattern of the charge rearrangement. By varying the atom–surface distance of Fe, the formation of the chemisorption bond and the role played by the majority and the minority spin populations are discussed.In this article, within an ab initio density functional framework, we study the charge rearrangement in chemisorption of an isolated atom on a simple metal surface described by jellium. We focus our attention on the electron localization function (ELF) and illustrate how this function can complement the total charge density contour plots for the understanding of chemisorption. The ELF of Li, Cl, Si, and Fe adatoms are discussed. In all such cases the ELF shows itself as a wealthier, more immediate and visually informative pattern of the charge rearrangement. By varying the atom–surface distance of Fe, the formation of the chemisorption bond and the role played by the majority and the minority spin populations are discussed.