Infrared spectrum and STM images of cyclohexene-2-ethanamine: First principle investigation
Author
İzgi, T.
Aktürk, E.
Gülseren, O.
Şenyel, M.
Date
2008Source Title
Journal of Molecular Structure
Print ISSN
1872-8014
Publisher
Elsevier
Volume
886
Issue
1-3
Pages
144 - 147
Language
English
Type
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Show full item recordAbstract
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.