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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Charge transfer and chemical hardness along a substitution path in metastable Au-Sb alloys
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Charge transfer and chemical hardness along a substitution path in metastable Au-Sb alloys

机译：亚稳Au-Sb合金沿替代路径的电荷转移和化学硬度

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摘要

In the present study the synthesis of metastable alloys of the noble metal Au and the semimetal Sb is realized by using high pressure techniques. The influence of An on bulk Sb is shown experimentally by stepwise substitution. In addition to the effect of the most electronegative noble metal on Pauling's scale in the binary Au-Sb phases, some ternary compounds with In, Sn, As, and Te in addition to An and Sb are discussed. The experiments are planned to obtain a better knowledge on the reasons for building up a simple cubic Sb partial lattice, and their crystallographic results are used to construct model structures for new electronic structure calculations from first principles on the metastable pi-phases. Using the LCAO-CO ansatz and density-functional methods, we study total energies, band structures, densities of states and charge transfer properties according to Bader's method by integrating zero flux surfaces. Finally, from electronic band structure analysis, the quantities "chemical potential" mu, and "chemical hardness", eta, are derived according to the original ideas of Pearson and Parr and are applied to solid state problems using special points of the Brillouin zones within a band structure approximation for the first time. The results are shown to support the experimental findings about the substitution path within the system Au-Sb. [References: 52]
机译：在本研究中，贵金属Au和半金属Sb的亚稳态合金的合成是通过高压技术实现的。通过逐步取代，实验表明了An对Sb的影响。除了在二元Au-Sb相中最具负电性的贵金属对鲍林规模的影响外，还讨论了除An和Sb外还与In，Sn，As和Te形成的三元化合物。计划进行实验以获得关于建立简单立方Sb部分晶格的原因的更好的知识，并将其晶体学结果用于构造结构结构，以根据亚稳态π相的第一原理计算新的电子结构。使用LCAO-CO ansatz和密度泛函方法，我们通过集成零通量表面，根据Bader方法研究了总能量，能带结构，态密度和电荷转移性质。最后，根据电子能带结构分析，根据皮尔森（Pearson）和帕尔（Parr）的原始思想推导了“化学势”μ和“化学硬度”η的量，并利用布里渊区中的特殊点将其应用于固态问题。第一次带结构近似。结果表明，该结果支持了有关系统Au-Sb中取代路径的实验发现。 [参考：52]

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