Mixed Layered Growth of Fullerene C60 Self-Assembly on an Oxygen-Passivated Fe(001)-p(1 x 1)O Surface
Mixed Layered Growth of Fullerene C60 Self-Assembly on an Oxygen-Passivated Fe(001)-p(1 x 1)O Surface
复制标题
氧钝化 Fe(001)-p(1 x 1)O 表面上富勒烯 C-60 自组装的混合层状生长
DOI：
10.1021/acs.jpcc.8b11584
复制
发表时间：
2019-06-27
影响因子：
3.7
通讯作者：
Shi, Xing-Qiang
中科院分区：
文献类型：
--
作者：
Hu, Liang;Pang, Rui;Shi, Xing-Qiang
传统的原子/小分子在固体表面的层状自组装生长模式通常是从吸附-衬底相互作用的平均场近似描述中获得的，忽略了不同吸附构型之间动力学参数的差异。在这里，我们通过多尺度计算方法，通过详细考虑吸附组态之间的动力学参数的差异，展示了一种新颖的C-60分子在氧钝化的Fe(001)-p(1×1)O衬底上的混合层状自组装生长。模拟的混合生长与实验观察一致(Picone等人)。应用材料。界面2016、8、26418)，其中已成核的大C-60岛区域与分离良好的C-60分子区域共存。通过一个简单的一般模型，只要吸附构型中的多个自由度给出了不同的生长参数，并且分子在衬底上的化学吸附很弱，混合层状生长模式也可以应用于其他大分子的自组装。我们的研究证明，除了传统的层状生长模式外，还存在一种新的层状生长模式--混合层状生长模式。
The conventional layered-growth modes of atom/small molecule self-assembly on solid surfaces are usually obtained from the "mean field approximation" description of adsorbate-substrate interactions, which neglected the differences in kinetic parameters between different adsorption configurations. Here, through a multiscale computational method, we showed a novel mixed layered self-assembly growth of C-60 molecules on an oxygen-passivated Fe(001)-p(1 x 1)O substrate through considering differences in kinetic parameters between adsorption configurations in detail. The simulated mixed growth is consistent with the experimental observation (Picone, et al. AppL Mater. Interfaces 2016, 8, 26418) in which regions of large C-60 islands that have been nucleated coexist with areas of well-separated C-60 molecules. With a simple general model, the mixed layered-growth mode can be applied for other large molecules' self-assembly, provided that the multidegrees of freedom in adsorption configurations give distinct growth parameters and the molecule is weakly chemisorbed on the substrate. Our study demonstrates the existence of a novel layered-growth mode, the mixed layered-growth mode, in addition to the conventional layered-growth modes.