Metal-organic contacts are keys to define the functionalities of hybrid structures, but orbital hybridization at interfaces has made rationalizing their behavior a challenging task. Here, we examined Fe/C60 and Ni/C60 bilayers with X-ray absorption spectra to study the nature of orbital hybridization and the possible correlation with metal penetration. Depositing Fe or Ni on C60 films of sub-nanometer thickness to emulate interfaces, we found that both bilayers show evidence of not only d-π hybridization and metal penetration but also a deeper Ni penetration. The carbon K-edge spectra recorded from C60 films indicate that the deeper Ni penetration is accompanied by a larger donation of electrons from Ni to C60. This finding of hybridization-modulated metal penetration is somewhat counterintuitive but is consistent with a scenario of metal-C60 hybridization competing with metal-metal aggregation. A stronger Ni-C60 hybridization could result in smaller Ni clusters and a greater probability of penetration th...

中文翻译：

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过渡金属 - 有机半导体接触处的杂化调节金属渗透

金属有机接触是定义混合结构功能的关键，但界面上的轨道杂化使它们的行为合理化成为一项具有挑战性的任务。在这里，我们用 X 射线吸收光谱检查了 Fe/C60 和 Ni/C60 双层，以研究轨道杂化的性质以及与金属渗透的可能相关性。在亚纳米厚度的 C60 薄膜上沉积 Fe 或 Ni 以模拟界面，我们发现两个双层不仅显示出 d-π 杂化和金属渗透的证据，而且显示出更深的 Ni 渗透。从 C60 薄膜记录的碳 K 边缘光谱表明，更深的 Ni 渗透伴随着从 Ni 到 C60 的更大的电子捐赠。杂化调节金属渗透的这一发现有些违反直觉，但与金属-C60 杂化与金属-金属聚集竞争的情况一致。更强的 Ni-C60 杂交可能会导致更小的 Ni 簇和更大的渗透概率……