4.1 Article

DFT study of the dissociative adsorption of HF on an AlN nanotube

期刊

COMPTES RENDUS CHIMIE
卷 16, 期 11, 页码 985-989

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ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.crci.2013.05.007

关键词

DFT; AlNNT; Density of state; Functionalization; Ab initio

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We have investigated the adsorption of hydrogen fluoride (HF) on the AIN nanotube surface using density functional theory in terms of energetic, structural and electronic properties. By overcoming energy barriers of 27.90-52.30 kcal/mol, HF molecule is dissociated into H and F species on the tube surface and its molecular structure is not preserved after the adsorption process. Dissociation energies have been calculated to be -52.57 and -70.10 kcal/mol. The process has negligible effect on the electronic and field emission properties of the AIN nanotube. This process may increase the solubility of AIN nanotubes. (C) 2013 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

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