Title of article :
Infrared spectrum and STM images of cyclohexene-2-ethanamine: First principle investigation
Author/Authors :
?zgi، نويسنده , , Tekin and Aktürk، نويسنده , , Ethem and Gülseren، نويسنده , , O?uz and ?enyel، نويسنده , , Mustafa، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2008
Abstract :
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.
Keywords :
STM images , DFPT , IR spectrum , Cyclohexene-2-ethanamine , plane wave
Journal title :
Journal of Molecular Structure
Journal title :
Journal of Molecular Structure