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