| AVS 63rd International Symposium & Exhibition | |
| Surface Science | Tuesday Sessions |
| Session SS1+AS+HC+NS-TuM |
| Session: | Surface Dynamics, Non-Adiabaticity, and Theory and Modeling of Surface and Interfacial Phenomena |
| Presenter: | Da-Jiang Liu, Iowa State University |
| Authors: | J. Lee, Iowa State University J.S. Boschen, Iowa State University T.L. Windus, Iowa State University P.A. Thiel, Iowa State University J.W. Evans, Iowa State University D.-J. Liu, Iowa State University |
| Correspondent: | Click to Email |
The involvement of Au atoms in the self-assembled methylthiolate (CH3S) monolayers on Au(111) has been demonstrated experimentally [1], while for S and Cl, chain-like structures with no direct Au involvement were found [2,3]. We find that for S on various coinage metal surfaces, the linear S-M-S complexes (M=Cu, Ag, Au) are prevalent. A systematical theoretical study of the X-Au-X complexes, with X=S, Cl, CH3S, and SiH3S, has been performed using DFT and other quantum chemistry methods. Assuming equilibration of the metal substrate, the chemical potential of X are calculated and used to predict the stability of various Au-X complexes. We find good agreement between DFT and available experimental findings. Furthermore, the van del Waals interaction is shown to play a crucial role in the self-assembly of CH3S observed in experiments [1].
[1] P. Maksymovych, O. Voznyy, D. B. Dougherty, D. C. Sorescu, J. T. Yates Jr., Prog. Surf. Sci.85, 206 (2010).
[2] V. V. Zheltov et al.Phys. Rev. B, 89, 195425 (2014).
[3] H. Walen, J. Chem. Phys.143, 014704 (2015).