非晶电介质中铜团簇的稳定性和迁移
Stability and Migration of Small Copper Clusters in Amorphous Dielectrics
摘要：
我们用密度泛函理论研究了铜离子和小团簇嵌入无定形二氧化硅中的热力学稳定性和迁移。我们进行计算的统计独立的结构，以量化的作用，在非晶基体中的内在原子水平的变化影响的属性的合奏。在二氧化硅基质中的Cu离子的预测形成能为2.7+/-2.4 eV，显著低于结晶SiO2的值。有趣的是，我们发现，任何大小的铜簇是积极有利的孤立离子相比，表明金属簇的形成并不需要克服成核障碍，因为通常假设。我们还发现了一个广泛的分布的激活能Cu迁移，从0.4到1.1 eV。这项研究提供了深入了解纳米级金属簇在二氧化硅的电化学金属化电池存储器和光电子学的利益的稳定性。
英文摘要：
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent structures to quantify the role of the intrinsic atomic-level variability in the amorphous matrix affect the properties. The predicted formation energy of a Cu ion in the silica matrix is 2.7+/-2.4 eV, significantly lower the value for crystalline SiO2. Interestingly, we find that Cu clusters of any size are energetically favorable as compared to isolated ions; showing that the formation of metallic clusters does not require overcoming a nucleation barrier as is often assumed. We also find a broad distribution of activation energies for Cu migration, from 0.4 to 1.1 eV. This study provides insights into the stability of nanoscale metallic clusters in silica of interest in electrochemical metallization cell memories and optoelectronics.
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