Theoretical Study of Chemisorption of Hydrogen and Fluorine Atoms on the Sidewalls Armchair Single-walled Carbon Nanotubes with Two Carbon Ad-dimer Defects

摘要：

　　Single-walled carbon nanotubes with two carbon ad-dimer defect and the chemisorption of hydrogen and fluorine on the surface of these nanotubes were studied through density functional theory method.The results indicate that nanotubes with two carbon ad-dimers defect exhibit a higher reactivity than perfect ones.Moreover, side-wall reactions of H2 and F2 are thermodynamically feasible.The reaction energy for per F2 chemisorption is more exothermic than for per H2 chemisorption.

关键词： Carbon nanotube Two ad-dimers defects Density function theory Hydrogenation Fluorination

作者: Qing-ya MENG

作者单位: School of Chemistry and Life Science, Anshan Normal University, Anshan 114007, China

会议类型: 国际会议

会议名称: 2018 International Conference on Physics, Computing and Mathematical Modeling(PCMM2018)(2018年物理计算和数学建模国际学术会议)

会议地点: 上海

会议语种:英文

页码: 489-492

在线出版日期: 2018-04-15（万方平台首次上网日期，不代表论文的发表时间）