We examined, by means of extensive DFT simulations, structural models of BTAH adsorbed on Cu surfaces that were proposed on the basis of experimental STM images. Calculations revealed that some of these models are energetically more stable than the experimentally proposed structures. Additionally, the simulated STM images of a few experimentally proposed structures are not compatible with the experimental images. Hence only a combination of STM experiments and simulations can lead to a proper structure determination.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 23933991A comperative analysis of triazole inhibitors was presented, where two sets were considered: (i) 1,2,3-triazole and benzotriazole and (ii) 1,2,4-triazole and 3-amino-1,2,4-triazole. We showed that benzotriazole is more effective inhibitor than 1,2,3-triazole and that 3-amino-1,2,4-triazole is better than plain 1,2,4-triazole. The benzene ring and amino group are hence necessary for 1,2,3-triazole and 1,2,4-triazole, respectively, to achive effective corrosion inhibition.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 24058919