|
|||||
|
|
A Theoretical Study of OH and OCH3 Free Radical Adsorption on a Nanosized Tube of BC2N |
|
| Authors: | Ali Ahmadi Peyghan Mohammad Bigdeli Tabar Sirous Yourdkhani |
| Institution: | 1. Young Researchers and Elite Club, Islamic Azad University, Central Tehran Branch, Tehran, Iran 2. Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box 33135-369, Islamshahr, Tehran, Iran 3. Young Researchers and Elite Club, Islamic Azad University, Garmsar Branch, Garmsar, Iran |
| Abstract: | By using density functional theory calculations, we have investigated the adsorption of OH and OCH3 free radicals on a BC2N nanotube based on the energetic, electronic and geometric properties. The adsorption of radicals on the top of a B atom is more favorable than that on the other sites and reaction energies have been calculated to be in the range of ?0.57 to ?1.48 eV for OH and ?0.27 to ?1.19 eV for OCH3. It was found that the adsorption of radicals may facilitate the electron emission from the BC2N nanotube surface by decreasing the work function due to the charge transfer which occurs between the tube and radicals. Also, HOMO/LUMO gap of the tube is significantly decreased, which may result in the increase of the electrical conductivity of the tube. |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |