On April 21, 2020, Zhou, Guobing; Liu, Chang; Bumm, Lloyd A.; Huang, Liangliang published an article.Synthetic Route of 143-10-2 The title of the article was Force Field Parameter Development for the Thiolate/Defective Au(111) Interface. And the article contained the following:
A mol.-level understanding of the interplay between self-assembled monolayers (SAMs) of thiolates and gold surface is of great importance to a wide range of applications in surface science and nanotechnol. Despite theor. research progress of the past decade, an atomistic model, capable of describing key features of SAMs at reconstructed gold surfaces, is still missing. In this work, periodic ab initio d. functional theory (DFT) calculations were utilized to develop a new atomistic force field model for alkanethiolate (AT) SAMs on a reconstructed Au(111) surface. The new force field parameters were carefully trained to reproduce the key features, including vibrational spectra and torsion energy profiles of ethylthiolate (C2S) in the bridge or staple motif model on the Au(111) surface, wherein, the force constants of the bond and angle terms were trained by matching the vibrational spectra, while the torsion parameters of the dihedral angles were trained via fitting the torsion energy profiles from DFT calculations To validate the developed force field parameters, we performed classical mol. dynamics (MD) simulations for both pristine and reconstructed Au-S interface models with a (2√3 x 3) unit cell, which includes four dodecanethiolate (C10S) mols. on the Au(111) surface. The simulation results showed that the geometrical features of the investigated Au-S interface models and structural properties of the C10S SAMs are in good agreement with the ab initio MD studies. The newly developed atomistic force field model provides new fundamental insights into AT SAMs on the reconstructed Au(111) surface and adds advancement to the existing interface research knowledge. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Synthetic Route of 143-10-2
The Article related to force field parameter thiolate gold interface surface defect, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.Synthetic Route of 143-10-2
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