Uras-Aytemiz, NevinBalci, F. MineDevlin, J. Paul2024-09-292024-09-2920190021-96061089-7690https://doi.org/10.1063/1.5126029https://hdl.handle.net/20.500.14619/5571Solvation of HCl at <100 K at the surface of nanoparticles of methanethiol, a sulfur derivative of methanol, was investigated by FTIR spectroscopy and on-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP (which is part of the CP2K package). Some of the results have been further checked with MP2-level ab initio calculations. Unlike the HCl-CH3OH system that has been examined before, HCl on the surface or within methanethiol nanoparticles does not achieve an ionized form. Requirements for acid solvation/ionization are discussed in context with the results for methanol clusters. Published under license by AIP Publishing.eninfo:eu-repo/semantics/closedAccessPerturbation-Theory ApproachCenter-Dot-OHydrogen-ChlorideAb-InitioMethanol ClustersComplexesSurfaceBondsIonizationAdsorptionArticle10.1063/1.51260292-s2.0-850754562871931757157Q1151WOS:000504060200027Q2