Combination of experimental methods with computational studies for predication of structural and photo-physical properties in Layered Double Hydroxides(LDHs) as novel nanocomposites
Publish place: دومین کنفرانس ملی رویکردهای نوین و کاربردی در مهندسی مکانیک
Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
NAAME02_126
تاریخ نمایه سازی: 11 خرداد 1397
Abstract:
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.
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Authors
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