Physics – Condensed Matter – Materials Science
Scientific paper
2007-03-20
Physics
Condensed Matter
Materials Science
5pages, 5figures
Scientific paper
10.1016/j.molstruc.2007.11.010
We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and ultrasoft pseudo-potentials while the experimental technique is infrared (IR) spectroscopy. Exchange-correlation potential of DFT was approximated in the frame of both local density approximation (LDA) and generalized gradient approximation (GGA) schemes. Vibrational properties of this molecule are given by the assignments in the range for wavenumber 4000-400 $cm^{-1}$. Stable equilibrium structure of the molecule was also obtained by using LDA and GGA. Obtained optimized geometrical structure was used to calculate vibrational properties and STM images. A remarkable agreement was obtained between theory and experiment, especially in the symmetric and asymmetric vibrations of NH groups.
Akturk Ethem
Gulseren Oguz
Izgi T.
Senyel Mustafa
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