سال انتشار: ۱۳۸۶

محل انتشار: ششمین همایش سراسری علوم پایه

تعداد صفحات: ۷

نویسنده(ها):

Nikmaram – Department of Chemistry,Shahr-e-Rey Branch,Islamic Azad University,Tehran,Iran
Mollaamin – Science and Research Branch ,Islamic Azad University,Tehran, Iran
Foroutan – Department of Chemistry,Faculty of Science,University of Tehran,Iran
Ghadakchi – Department of Chemistry,Shahr-e-Rey Branch,Islamic Azad University,Tehran,Iran

چکیده:

The physico-chemical properties of Al-Surface in Water, Methanol and Ethanolsolvents investigated by experimental potentiometric study and in gas-phase and insolvents at the Hartree-fock and DFT-B3LYP levels using the LANL2DZ basis setfrom the program package Gaussian 98.The experimental data show that thebehaviour of Al-Surface in gas-phase is near to Ethanol solvent in comparison withWater and Methanol solvents.This paper reports the energies and free energies at298K.The properties of Al-Surface in Ethanol solvent is equivalent to gas- phase.Thevalues of B3LYP/LANL2DZ level are in excellent agreement with experimentalresults