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Electronic and optical properties of 5-AVA-functionalized BN nanoclusters: A DFT study

Soltani, A. and Sousaraei, A. and Bezi Javan, M. and Eskandari, M. and Balakheyli, H. (2016) Electronic and optical properties of 5-AVA-functionalized BN nanoclusters: A DFT study. New Journal of Chemistry, 40 (8). pp. 7018-7026.

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Abstract

We carried out detailed density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations upon 5-aminolevulinic acid-functionalized B12N12 and B16N16 nanoclusters with the B3LYP, B3PW91, and PBE methods using the 6-311+G∗∗ basis set. The calculated adsorption energies of 5-aminolevulinic acid with the BN nanoclusters were evaluated at T = 298.15 and 311.15 K in the gaseous and aqueous environments with the B3LYP, B3PW91, and PBE methods. Our results showed that the adsorption of the 5-AVA molecule (NH2 group) with B12N12 is more favorable than-with the B16N16 nanocluster in the gas and solvent phases. It is anticipated that a 5-aminolevulinic acid (5-AVA) drug incorporating BN clusters could find application in drug delivery systems and in biomedical devices. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016.

Item Type: Article
Additional Information: cited By 0
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: معاونت تحقیقات و فناوری
Depositing User: GOUMS
Date Deposited: 17 Sep 2016 08:12
Last Modified: 25 Sep 2016 08:49
URI: http://eprints.goums.ac.ir/id/eprint/4835

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