Combination of experimental methods with computational studies for predication of structural and photo-physical properties in Layered Double Hydroxides(LDHs) as novel nanocomposites
عنوان مقاله: Combination of experimental methods with computational studies for predication of structural and photo-physical properties in Layered Double Hydroxides(LDHs) as novel nanocomposites
شناسه ملی مقاله: NAAME02_126
منتشر شده در دومین کنفرانس ملی رویکردهای نوین و کاربردی در مهندسی مکانیک در سال 1396
شناسه ملی مقاله: NAAME02_126
منتشر شده در دومین کنفرانس ملی رویکردهای نوین و کاربردی در مهندسی مکانیک در سال 1396
مشخصات نویسندگان مقاله:
Farzad Arjomandi Rad - Assistant Professor, Department of Chemistry, Bonab Branch, Islamic Azad University, Bonab, Iran
Karim Farajeian - Assistant Professor, Department of Mathematic, Bonab Branch, Islamic Azad University, Bonab, Iran
Jila Talat - Assistant Professor, Department of Chemistry, Bonab Branch, Islamic Azad University, Bonab, Iran
خلاصه مقاله:
Farzad Arjomandi Rad - Assistant Professor, Department of Chemistry, Bonab Branch, Islamic Azad University, Bonab, Iran
Karim Farajeian - Assistant Professor, Department of Mathematic, Bonab Branch, Islamic Azad University, Bonab, Iran
Jila Talat - Assistant Professor, Department of Chemistry, Bonab Branch, Islamic Azad University, Bonab, Iran
In the present work, after investigation about experimental approach in preparation of LDHs with large organic anions and characteristic studies of synthesized LDHs compounds with XRD –FT/IR-TGA -SEM-EDX- DRS and Photoluminescence spectroscopy(PL) analyses, these results are comprised with three level of computational studies involve molecular modeling, molecular dynamic simulation & quantum mechanic computation for confirmation of experiment results and proposition of exclusive structural properties: calculated X-ray diffraction pattern , proper aggregation, displacement stability of LDH contents, details of microscopic positions and distribution of nonbonding forces in LDHs environment through trajectory analysis file, and study of opto-physical activities: band structure analyses for band gap energies suggestion , electronic structure evaluates, and photo-optical investigation contain simulated edge absorption and appropriate aggregation make–photoluminescence efficiency, were explored. This kind of combined research can introduce Large Organic Acidic Anions –LDH (LOA-LDH) as advanced applied materials in broad range of nano technology.
کلمات کلیدی: Layered Double Hydroxides, computational, Molecular simulation
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/737908/