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

Date
2008
Authors
İzgi, T.
Aktürk, E.
Gülseren, O.
Şenyel, M.
Advisor
Instructor
Source Title
Journal of Molecular Structure
Print ISSN
1872-8014
Electronic ISSN
Publisher
Elsevier
Volume
886
Issue
1-3
Pages
144 - 147
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
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.

Course
Other identifiers
Book Title
Keywords
Cyclohexene-2-ethanamine, Plane Wave, Ir Spectrum, Stm Images, Dfpt
Citation
Published Version (Please cite this version)