First Principles Simulation of Molecular Oxygen Adsorption on SiC Nanotubes

作     者：M.D.Ganji B.Ahaz 

作者机构：Department of Chemistry Islamic Azad University 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2010年第53卷第4期

页      面：742-748页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：supported by the Azad University of Ghaemshahr 

主　　题：adsorption oxygen molecule DFT SiCNTs CNTs sensors 

摘      要：We study the binding of molecular oxygen to a （5, 0） single walled SiC nanotube, by means of density functional calculations. The center of a hexagon of silicon and carbon atoms in sites on SiCNT surfaces is the most stable adsorption site for 02 molecule, with a binding energy of -38.22 eV and an average Si-O binding distance of 1.698 A. We have also tested the stability of the 02-adsorbed SiCNT/CNT with ab initio molecular dynamics simulation which have been carried out at room temperature. Furthermore, the adsorption of 02 on the single walled carbon nanotubes has been investigated. Our first-principles calculations predict that the 02 adsorptive capability of silicon carbide nanotubes is much better than that of carbon nanotubes. This might have potential for gas detection and energy storage.