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Phenol interaction with different nano-cages with and without an electric field: A DFT study

Soltani, A. and Baei, M.T. and Taghartapeh, M.R. and Lemeski, E.T. and Shojaee, S. (2015) Phenol interaction with different nano-cages with and without an electric field: A DFT study. Structural Chemistry, 26 (3). pp. 685-693.

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Abstract

The adsorption properties of the phenol molecule (C6H5OH) upon the outer surfaces of C24, B12P12, B12N12, Al12N12, and Al12P12 were investigated using density functional theory calculations. Our calculations reveal that the phenol molecule can be chemisorbed on the sidewalls of Al12N12 and Al12P12 with adsorption energies of -1.03 and -0.76 eV, respectively. While the adsorption energy of C6H5OH on Al12N12 is typically more than that of Al12P12 cluster. We also considered the adsorption of the C6H5OH molecule under a strong electric field over Al12N12. The results indicate that Al12N12 has high sensitivity to the phenol molecule in the presence of an electric field. © Springer Science+Business Media 2014.

Item Type: Article
Additional Information: cited By 4
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: معاونت تحقیقات و فناوری
Depositing User: GOUMS
Date Deposited: 10 Sep 2016 03:37
Last Modified: 16 Jan 2017 07:37
URI: http://eprints.goums.ac.ir/id/eprint/4686

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