1 Ocak 2019 Dergi makalesi Açık Erişim

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

Citation Style Language JSON

{
  "DOI": "10.1063/1.5126029", 
  "abstract": "Solvation 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.", 
  "author": [
    {
      "family": "Uras-Aytemiz", 
      "given": " Nevin"
    }, 
    {
      "family": "Balci", 
      "given": " F. Mine"
    }, 
    {
      "family": "Devlin", 
      "given": " J. Paul"
    }
  ], 
  "container_title": "JOURNAL OF CHEMICAL PHYSICS", 
  "id": "67803", 
  "issue": "19", 
  "issued": {
    "date-parts": [
      [
        2019, 
        1, 
        1
      ]
    ]
  }, 
  "title": "Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles", 
  "type": "article-journal", 
  "volume": "151"
}