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

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

JOURNAL OF MOLECULAR STRUCTURE, cilt.886, sa.1-3, ss.144-147, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 886 Sayı: 1-3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.molstruc.2007.11.010
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.144-147
  • Anahtar Kelimeler: cyclohexene-2-ethanamine, plane wave, IR spectrum, STM images, DFPT, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATION, VIBRATIONAL ABSORPTION, FORCE-FIELDS, BASICITIES, ACIDS
  • Anadolu Üniversitesi Adresli: Evet

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.