| dc.creator |
Balci, F. Mine |
|
| dc.creator |
Uras-Aytemiz, Nevin |
|
| dc.creator |
Devlin, J. Paul |
|
| dc.date |
2019-11-21T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:21:01Z |
|
| dc.date.available |
2021-12-03T11:21:01Z |
|
| dc.identifier |
47296217-d6a1-45e4-98f2-c39dfc6505b5 |
|
| dc.identifier |
10.1063/1.5126029 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/47296217-d6a1-45e4-98f2-c39dfc6505b5/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/91253 |
|
| dc.description |
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. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles |
|
| dc.type |
info:eu-repo/semantics/article |
|