DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kuhne, TD | ko |
dc.contributor.author | Pascal, TA | ko |
dc.contributor.author | Kaxiras, E | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.date.accessioned | 2013-03-11T00:09:36Z | - |
dc.date.available | 2013-03-11T00:09:36Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2011-01 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.2, no.2, pp.105 - 113 | - |
dc.identifier.issn | 1948-7185 | - |
dc.identifier.uri | http://hdl.handle.net/10203/97756 | - |
dc.description.abstract | We present extensive ab initio simulations of the molecular arrangements at the vapor/water interface, which provide valuable insights into the interface structure. In particular, the simulations address the controversy of whether there is a significant amount of nondonor configurations at this prototypical interface, using a novel Car-Parrinello-like ab initio molecular dynamics approach. The interface is modeled by a system of 384 water molecules for 125 ps in a two-dimensional periodic slab, the most extensive ab initio molecular dynamics simulation to date. In contrast to previous theoretical simulations and X-ray absorption spectroscopy, but consistent with sum-frequency generation experiments, we observe no evidence for a significant occurrence of acceptor-only species at the vapor/water interface. Besides a distinct surface relaxation effect, we find that only the topmost layers of the interface obey structural order. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | LIQUID-VAPOR INTERFACE | - |
dc.subject | MOLECULAR-DYNAMICS SIMULATIONS | - |
dc.subject | SUM-FREQUENCY SPECTROSCOPY | - |
dc.subject | DIELECTRIC-RELAXATION | - |
dc.subject | VIBRATIONAL SPECTROSCOPY | - |
dc.subject | AQUEOUS INTERFACES | - |
dc.subject | WATER-SURFACE | - |
dc.subject | PSEUDOPOTENTIALS | - |
dc.subject | ORIENTATION | - |
dc.title | New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations | - |
dc.type | Article | - |
dc.identifier.wosid | 000286499500010 | - |
dc.identifier.scopusid | 2-s2.0-78751659334 | - |
dc.type.rims | ART | - |
dc.citation.volume | 2 | - |
dc.citation.issue | 2 | - |
dc.citation.beginningpage | 105 | - |
dc.citation.endingpage | 113 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - |
dc.identifier.doi | 10.1021/jz101391r | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.contributor.nonIdAuthor | Kuhne, TD | - |
dc.contributor.nonIdAuthor | Pascal, TA | - |
dc.contributor.nonIdAuthor | Kaxiras, E | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | General Theory | - |
dc.subject.keywordAuthor | Molecular Structure | - |
dc.subject.keywordAuthor | Quantum Chemistry | - |
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