1. ZHAW digitalcollection
  2. School of Engineering
  3. Publikationen
  4. Publikationen School of Engineering
Full metadata record
DC FieldValueLanguage
dc.contributor.authorKim, Jongtaek-
dc.contributor.authorKwon, O-Pil-
dc.contributor.authorJazbinsek, Mojca-
dc.contributor.authorPark, Young Choon-
dc.contributor.authorLee, Yoon Sup-
dc.date.accessioned2018-09-18T14:00:37Z-
dc.date.available2018-09-18T14:00:37Z-
dc.date.issued2015-
dc.identifier.issn1932-7447de_CH
dc.identifier.issn1932-7455de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/10779-
dc.description.abstractTerahertz absorption of organic materials is closely linked to molecular arrangements and their intermolecular interactions and is important for material identification as well as THz generation. Theoretical calculations of solid-state vibrations known as phonons help to understand intermolecular interactions responsible for THz absorption but frequently are of limited use without considering dispersion interaction. In this study, we have calculated the THz phonon modes of an organic model crystal 2,2′-bithiophene, considering dispersion intermolecular interactions assuming the fixed cell dimensions. Both energies and intensities of phonon modes at low frequencies were interpreted concentrating on the intermolecular level in conjunction with hydrogen bonds and showed an excellent agreement with the experimental results. This approach to identify the phonon modes responsible for strong THz absorptions and to interpret those modes in terms of intermolecular vibrations is also expected to be applicable to the field of THz generation using nonlinear optical organic crystals.de_CH
dc.language.isoende_CH
dc.publisherAmerican Chemical Societyde_CH
dc.relation.ispartofThe Journal of Physical Chemistry Cde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subject.ddc540: Chemiede_CH
dc.titleFirst-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compoundde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementSchool of Engineeringde_CH
zhaw.organisationalunitInstitute of Computational Physics (ICP)de_CH
dc.identifier.doi10.1021/acs.jpcc.5b02661de_CH
zhaw.funding.euNode_CH
zhaw.issue22de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end12607de_CH
zhaw.pages.start12598de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume119de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
Appears in collections:Publikationen School of Engineering

Files in This Item:
There are no files associated with this item.
Show simple item record
Kim, J., Kwon, O.-P., Jazbinsek, M., Park, Y. C., & Lee, Y. S. (2015). First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound. The Journal of Physical Chemistry C, 119(22), 12598–12607. https://doi.org/10.1021/acs.jpcc.5b02661
Kim, J. et al. (2015) ‘First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound’, The Journal of Physical Chemistry C, 119(22), pp. 12598–12607. Available at: https://doi.org/10.1021/acs.jpcc.5b02661.
J. Kim, O.-P. Kwon, M. Jazbinsek, Y. C. Park, and Y. S. Lee, “First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound,” The Journal of Physical Chemistry C, vol. 119, no. 22, pp. 12598–12607, 2015, doi: 10.1021/acs.jpcc.5b02661.
KIM, Jongtaek, O-Pil KWON, Mojca JAZBINSEK, Young Choon PARK und Yoon Sup LEE, 2015. First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound. The Journal of Physical Chemistry C. 2015. Bd. 119, Nr. 22, S. 12598–12607. DOI 10.1021/acs.jpcc.5b02661
Kim, Jongtaek, O-Pil Kwon, Mojca Jazbinsek, Young Choon Park, and Yoon Sup Lee. 2015. “First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound.” The Journal of Physical Chemistry C 119 (22): 12598–607. https://doi.org/10.1021/acs.jpcc.5b02661.
Kim, Jongtaek, et al. “First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound.” The Journal of Physical Chemistry C, vol. 119, no. 22, 2015, pp. 12598–607, https://doi.org/10.1021/acs.jpcc.5b02661.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.