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


Izgi T., Akturk E., GÜLSEREN O., ŞENYEL M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.886, ss.144-147, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 886
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.molstruc.2007.11.010
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.144-147

Özet

The 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. (C) 2007 Elsevier B.V. All rights reserved.