Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
170833 | Comptes Rendus Chimie | 2013 | 5 Pages |
Abstract
We have investigated the adsorption of hydrogen fluoride (HF) on the AlN 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 AlN nanotube. This process may increase the solubility of AlN nanotubes.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Maziar Noei, Ali Akbar Salari, Nastaran Ahmadaghaei, Zargham Bagheri, Ali Ahmadi Peyghan,