Effects of Al and Ga doping of B12N12 nanocage on sensitivity and adsorption of amantadine drug in gas phase and water media

Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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ISPTC21_098

تاریخ نمایه سازی: 30 دی 1397

Abstract:

Boron nitride (BN) nanostructures have many advantages owing to their exceptionalstability, large band gap and high thermal conductivity [1]. B12N12 fullerene-like nanocluster isone of the most interesting examples of these nanostructures which has significant applicationsin various fields such as drug delivery [2]. This spherical nanocluster with Td symmetry iscomposed of six square rings and eight hexagon rings. In the present research, by means ofdensity functional theory calculations, electronic properties and adsorption of amantadine drug,which is used to treat Parkinson and hepatitis diseases, on the surfaces of pristine, Al and Gadoped B12N12 nanocages were investigated in both gas and water phases. After optimization allstructures, it was found that drug molecule can be adsorbed chemically via its nitrogen atom onthe surface of pristine nanocage and doping of aluminum and gallium atoms in the position ofboron atom of B12N12 leads to enhancement of adsorption and considerable variation of band gapenergy (Eg) in both gas and water phases. The results reveal that AlB11N12 has the highest valueof Eads while GaB11N12 show the highest variation of Eg. Also, the calculated results show thatadsorption process is stronger in the water media than gas phase. Consequently, it was suggestedthat Al and Ga doping can be effective strategy to improve adsorption and sensing ability ofB12N12 nanocage toward amantadine drug.

Authors

Davood Farmanzadeh

Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar

Masoomeh Keyhanian

Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsa