On June 16, 2020, Bhattacharya, Soumya; Yothers, Mitchell P.; Huang, Liangliang; Bumm, Lloyd A. published an article.Quality Control of 1-Decanethiol The title of the article was Interaction of the (2√3 x 3)rect. Adsorption-Site Basis and Alkyl-Chain Close Packing in Alkanethiol Self-Assembled Monolayers on Au(111): A Molecular Dynamics Study of Alkyl-Chain Conformation. And the article contained the following:
We show that the adsorption site basis of the (2√3 x 3)rect. phase of n-alkanethiol self-assembled monolayers plays a key role in determining the mol. conformation of the close-packed alkyl chains. Ten proposed reconstructed Au-S interfaces are used to explore the minimized energy alkyl-chain packing of n-decanethiol mols. using mol. dynamics with the all-atom description. In this comparative study, all models have the same alkyl-chain surface d. of four mols. per unit cell; thus, differences are due to the headgroup spacing within the 4-mol. basis as opposed to the average surface d. We demonstrate for the first time the 4-mol.-basis twist structure driven by the packing of alkanethiol mols. in a large simulation box (100 mols., 25 unit cells) using mol. dynamics. Our results validate the prediction put forward by Mar and Klein that to achieve the 4-mol.-basis twist symmetry observed by the experiment, the headgroups must deviate from the high-symmetry (√3 x √3)R30° sites. The key structural parameters: tilt, twist, and end-group height, as well as their spatial order, are compared with exptl. results, which we show is a highly sensitive approach that can be used to vet proposed Au-S interfacial models. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Quality Control of 1-Decanethiol
The Article related to alkanethiol self assembly monolayer gold, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.Quality Control of 1-Decanethiol
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