1 Ocak 2019 Dergi makalesi Açık Erişim

Uras-Aytemiz, Nevin; Balci, F. Mine; Devlin, J. Paul

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    <subfield code="a">Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles</subfield>
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    <subfield code="a">Solvation of HCl at &amp;lt;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.</subfield>
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