The role of isomerization in the kinetics of self-assembly: p-terphenyl-m-dicarbonitrile on the Ag(111) surface†,Physical Chemistry Chemical Physics

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The role of isomerization in the kinetics of self-assembly: p-terphenyl-m-dicarbonitrile on the Ag(111) surface†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2015-03-02 00:00:00 , DOI: 10.1039/c5cp00220f
David Abbasi-Pérez _{1,

2,

3,

4,

5} , J. Manuel Recio _{1,

2,

3,

4,

5} , Lev Kantorovich _{6,

7,

8,

9}

Affiliation

Using a toolkit of theoretical techniques comprising ab initio density functional theory calculations, the nudged elastic band method and kinetic Monte Carlo (KMC) modeling, we investigate in great detail how para-terphenyl-meta-dicarbonitrile (pTmDC) molecules diffuse and isomerize to self-assemble on the Ag(111) surface. We show that molecules “walk” on the surface via a pivoting mechanism moving each of its two “legs” one at a time. We then identify a peculiar “under-side” isomerization mechanism capable of changing the molecules chirality, and demonstrate that it is fundamental in understanding the growth of hydrogen bonding assembles of ribbons, linkers, clusters and brickwall islands on the Ag(111) surface, as observed in recent scanning tunneling microscopy experiments (ChemPhysChem, 2010, 11, 1446). The discovered underlying atomistic mechanism of self-assembly may be behind the growth of other hydrogen bonding structures of chiral molecules on metal surfaces.

中文翻译：

异构化在自组装的动力学的作用：p -terphenyl-米-dicarbonitrile银（111）表面上†

使用包括从头算密度函数理论计算，微动弹性带方法和动力学蒙特卡洛（KMC）建模在内的理论技术工具包，我们详细研究了对-三苯基间二碳腈（pTmDC）分子如何扩散和异构化为自身-在Ag（111）表面组装。我们证明了分子通过一种枢转机构，可同时移动其两个“腿”中的每一个。然后，我们确定了一种能够改变分子手性的独特的“下侧”异构化机制，并证明了其对于理解Ag（111）表面上的碳带，接头，团簇和砖墙岛的氢键结合组件的生长至关重要，在最近的扫描隧道显微镜的实验（观察ChemPhysChem，2010，11，1446）。已发现的潜在的自组装原子机理可能是在金属表面上手性分子的其他氢键结构生长的背后。

更新日期：2015-03-02

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