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      Infrared spectrum and STM images of cyclohexene-2-ethanamine: First principle investigation

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      Author(s)
      İzgi, T.
      Aktürk, E.
      Gülseren, O.
      Şenyel, M.
      Date
      2008
      Source Title
      Journal of Molecular Structure
      Print ISSN
      1872-8014
      Publisher
      Elsevier
      Volume
      886
      Issue
      1-3
      Pages
      144 - 147
      Language
      English
      Type
      Article
      Item Usage Stats
      133
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      Abstract
      he vibrational properties of cyclohexene-2-ethanamine molecule are studied by both theoretically and experimentally. The theoretical calculations are performed using density functional perturbation theory (DFPT) based on plane wave pseudopotential method while the experimental technique is infrared (IR) spectroscopy. We also present the results of theoretical calculation of STM images for electron density of the cyclohexene-2-ethanamine. Our results also show that DFPT can be applied to the molecular systems in GGA approximation by comparing experimental and other commercial theoretical methods.
      Keywords
      Cyclohexene-2-ethanamine
      Plane Wave
      Ir Spectrum
      Stm Images
      Dfpt
      Permalink
      http://hdl.handle.net/11693/11635
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/j.molstruc.2007.11.010
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