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Anchoring and packing of self-assembled monolayers of semithio-bambusurils on Au(111)
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2019/12/17 , DOI: 10.1039/c9me00149b Pramod Patil Kunturu 1, 2, 3, 4, 5 , Özlem Kap 4, 6, 7, 8, 9 , Kai Sotthewes 4, 6, 7, 8, 9 , Pierre Cazade 10, 11, 12, 13, 14 , Harold J. W. Zandvliet 4, 6, 7, 8, 9 , Damien Thompson 10, 11, 12, 13, 14 , Ofer Reany 15, 16, 17, 18 , Jurriaan Huskens 1, 2, 3, 4, 5
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2019/12/17 , DOI: 10.1039/c9me00149b Pramod Patil Kunturu 1, 2, 3, 4, 5 , Özlem Kap 4, 6, 7, 8, 9 , Kai Sotthewes 4, 6, 7, 8, 9 , Pierre Cazade 10, 11, 12, 13, 14 , Harold J. W. Zandvliet 4, 6, 7, 8, 9 , Damien Thompson 10, 11, 12, 13, 14 , Ofer Reany 15, 16, 17, 18 , Jurriaan Huskens 1, 2, 3, 4, 5
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Semithio-bambusurils are a unique family of anion-binding host macrocycles that form self-assembled monolayers (SAMs) on Au(111). SAMs of semithio-bambus[n]uril homologs with different cage sizes (1: n = 4; 2: n = 6) have been investigated using electrochemistry, X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and molecular dynamics (MD) simulations. Electrochemical measurements showed that electron transfer occurs via tunneling through the SAMs, and the low resistivity indicated an open layer architecture. XPS confirmed that thiocarbonyl sulfur atoms are chemisorbed to the Au(111) surface, and STM revealed the formation of ordered domains in a rectangular lattice for 1 and a highly ordered triangular/hexagonal lattice for 2. MD simulations substantiated the STM data by quantifying the balance between molecule–surface bonding, molecular conformations, and supramolecular packing that drive the formation of SAMs that maximize their surface coverage within the limits of conformational strain.
中文翻译：
在Au（111）上锚固和堆积自组装的半硫代氨苄嘧啶单分子膜
Semithio- bambusurils是一个独特的阴离子结合主体大环家族，可在Au（111）上形成自组装单分子层（SAMs）。的自组装膜semithio -bambus [ Ñ ]脲与不同尺寸的保持架的同系物（1：Ñ = 4; 2：Ñ = 6）一直使用电化学，X射线光电子能谱（XPS）研究，扫描隧道显微镜（STM），并且分子动力学（MD）模拟。电化学测量表明，电子转移通过穿过SAM的隧道，低电阻率表明是开放层架构。XPS证实硫代羰基硫原子被化学吸附到Au（111）表面，并且STM揭示了1的矩形晶格和2的高度有序的三角形/六边形晶格中有序结构域的形成。MD模拟通过量化STM数据证实了STM数据。分子-表面键合，分子构象和超分子堆积之间的平衡促使SAM的形成，从而在构象应变的范围内最大化其表面覆盖率。
更新日期：2020-02-24
中文翻译：
在Au（111）上锚固和堆积自组装的半硫代氨苄嘧啶单分子膜
Semithio- bambusurils是一个独特的阴离子结合主体大环家族，可在Au（111）上形成自组装单分子层（SAMs）。的自组装膜semithio -bambus [ Ñ ]脲与不同尺寸的保持架的同系物（1：Ñ = 4; 2：Ñ = 6）一直使用电化学，X射线光电子能谱（XPS）研究，扫描隧道显微镜（STM），并且分子动力学（MD）模拟。电化学测量表明，电子转移通过穿过SAM的隧道，低电阻率表明是开放层架构。XPS证实硫代羰基硫原子被化学吸附到Au（111）表面，并且STM揭示了1的矩形晶格和2的高度有序的三角形/六边形晶格中有序结构域的形成。MD模拟通过量化STM数据证实了STM数据。分子-表面键合，分子构象和超分子堆积之间的平衡促使SAM的形成，从而在构象应变的范围内最大化其表面覆盖率。
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