论文标题
与钢和硅相比，寡素烯基的自组装单层比Si $ _3 $ n $ _4 $更牢固
Self-assembled monolayers of oligophenylenes stiffer than steel and silicon, possibly even stiffer than Si$_3$N$_4$
论文作者
论文摘要
为了通过使用导电原子力显微镜（CP-AFM）平台制造的分子连接来量化电荷传输，绝对必要有关分子数量$ n $的信息。 $ n $当前只能通过联系机械师获得，而Young的模量$ e $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $ $用于此方法的关键数量中使用的自组装单层（SAM）。 $ e $的实验确定用于使用寡苯基二硫醇（OPDN，$ 1 \ leq n \ leq 4 $）制造的CP-AFM交界处的SAMS和Gold Extrodes的实验确定。最近的测量值（Z. Xie等，J。Am。Chem。Soc。139（2017）5696）仅成功提供了低结合的估计值（$ e \ of \ e \约58 \，$ GPA）。正是这种情况促使当前的理论调查。我们的显微镜计算产生的值$ e \大约240 \ pm 6 \，$ gpa，用于上述实验研究的OPDN SAM，该研究大于钢（$ e \ e \ o \ o \ of 180-200 \，$ gpa）和硅（$ e \ e \ $ e \ of 130-185 \，$ gpa）。目前计算的$ e $的事实比上述实验下限要大得多，解释了为什么实验测量OPDN SAM的$ E $如此挑战的事实。拥有$ e \ 337 \ pm 8 \，$ gpa，opdn sams带有人字形安排在FCC上吸附（111）au甚至比si $ _3 $ _3 $ n $ _4 $（$ e \ e \ 160-290-290 \，$ gpa）更稳固。
To quantify charge transport through molecular junctions fabricated using the conducting probe atomic force microscopy (CP-AFM) platform, information on the number of molecules $N$ per junction is absolutely necessary. $N$ can be currently obtained only via contact mechanics, and the Young's modulus $E$ of the self-assembled monolayer (SAM) utilized in the key quantity for this approach. The experimental determination of $E$ for SAMs of CP-AFM junctions fabricated using oligophenylene dithiols (OPDn, $1 \leq n \leq 4$) and gold electrodes turned out to be too challenging. Recent measurements (Z. Xie et al, J. Am. Chem. Soc. 139 (2017) 5696) merely succeeded to provide a low bound estimate ($E \approx 58\,$GPa). It is this state of affairs that motivated the present theoretical investigation. Our microscopic calculations yield values $E \approx 240 \pm 6\,$GPa for the OPDn SAMs of the aforementioned experimental study, which are larger than those of steel ($ E \approx 180 - 200\,$GPa) and silicon ($E \approx 130 - 185\,$GPa). The fact that the presently computed $E$ is much larger than the aforementioned experimental lower bound explain why experimentally measuring $E$ of OPDn SAM's is so challenging. Having $E \approx 337 \pm 8\,$GPa, OPDn SAMs with herringbone arrangement adsorbed on fcc (111)Au are even stiffer than Si$_3$N$_4$ ($E \approx 160 - 290\,$GPa).
