1 Ocak 2019 Dergi makalesi Açık Erişim

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

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  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/67803</identifier>
  <creators>
    <creator>
      <creatorName>Uras-Aytemiz, Nevin</creatorName>
      <givenName>Nevin</givenName>
      <familyName>Uras-Aytemiz</familyName>
    </creator>
    <creator>
      <creatorName>Balci, F. Mine</creatorName>
      <givenName>F. Mine</givenName>
      <familyName>Balci</familyName>
      <affiliation>Suleyman Demirel Univ, Dept Chem, TR-32260 Isparta, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Devlin, J. Paul</creatorName>
      <givenName>J. Paul</givenName>
      <familyName>Devlin</familyName>
      <affiliation>Oklahoma State Univ, Dept Chem, Stillwater, OK 74078 USA</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Can Sulfur-Containing Molecules Solvate/Ionize Hcl? Solid State Solvation Of Hcl On/In Methanethiol Clusters/Nanoparticles</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2019</publicationYear>
  <dates>
    <date dateType="Issued">2019-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/67803</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1063/1.5126029</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opendefinition.org/licenses/cc-by">Creative Commons Attribution</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">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.</description>
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