Search results for "tiolit"

Removal of alkylthiols from gold surface : molecular dynamics simulations in density functional theory

2015

Self-assembled monolayers (SAMs) are systems of organic compounds adsorbed onto metal or silicon, forming a dense cover on top of the substrate; the most studied system of SAMs consists of alkylthiols on gold surface. In 2012, Liao et al. found out, as a side-product of their chemical lift-off lithography research, that when the thiol cover was pulled off the gold surface, a layer of gold was also removed from the substrate. In our study, this process was simulated using density functional theory (DFT) within projector augmented-wave (PAW) method to examine the dynamics at the interface of gold and the thiol cover. According to our results, acquired using the linear combination of atomic or…