Morphology and Growth Mechanisms of Self-Assembled Films on Insulating Substrates: Role of Molecular Flexibility and Entropy
Morphology and Growth Mechanisms of Self-Assembled Films on Insulating Substrates: Role of Molecular Flexibility and Entropy
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绝缘基底上自组装薄膜的形态和生长机制：分子柔韧性和熵的作用
DOI：
10.1021/acs.jpcc.6b12738
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发表时间：
2017
影响因子：
3.7
通讯作者：
F. Chérioux
中科院分区：
文献类型：
--
作者：
Julian Gaberle;D. Gao;A. Shluger;A. Amrous;F. Bocquet;L. Nony;F. Para;C. Loppacher;S. Lamare;F. Chérioux
采用实验和理论相结合的方法研究了分子柔性对绝缘衬底上自组装膜的形貌和生长机制的影响。将1，3，5-三-（4-氰基-4，4-联苯）-苯（TCB）和1，4-双（氰基苯基）-2，5-双（癸氧基）苯（CDB）分子沉积在KCl（001）表面上，并使用非接触原子力显微镜（NC-AFM）成像。这两种分子被设计为包含相同的锚定基团和苯环结构，但CDB自组装结构被观察到从台阶边缘生长，而TCB自组装结构生长为清洁平台上的岛屿和台阶边缘。密度泛函理论（DFT）和原子分子动力学模拟进行了解这种定性的差异生长模式。二聚体的形成和步骤的粘附自由能的计算提供了一个洞察熵损失的形态和自组装膜的生长模式中发挥的作用。
We studied the effect of molecular flexibility on the morphology and growth mechanisms of self-assembled films on an insulating substrate using a combination of experimental and theoretical methods. 1,3,5-Tri-(4-cyano-4,4 biphenyl)-benzene (TCB) and 1,4-bis(cyanophenyl)-2,5-bis(decyloxy) benzene (CDB) molecules were deposited on a KCl (001) surface and imaged using noncontact atomic force microscopy (NC-AFM). Both molecules were designed to contain the same anchoring groups and benzene ring structures, yet CDB self-assembled structures were observed to grow from step edges, while TCB self-assembled structures grew as islands on the clean terrace and from step edges. Density functional theory (DFT) and atomistic molecular dynamics simulations were performed to understand this qualitative difference in growth modes. Calculations of free energies of dimer formation and step adhesion provide an insight into the role played by entropy loss in the morphology and growth modes of self-assembled films.
绝缘表面上氢键分子网络自组装的基板模板
影响因子：
13.3
作者：
Philipp Rahe;Markus Nimmrich;Angelika Kühnle
通讯作者：
Angelika Kühnle