Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube

• 作者: Afshin Abbasi Ebrahim Honarmand Hossein Mostaanzadeh Reza Safari
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: Carbon NANOTUBE DFT Calculations HYDROXYL Group Site SELECTIVITY
• 年，卷（期）: 2017,（1）
• 页码范围: 1-8
• 页数: 8页
• 分类号: O6

摘要

We have investigated the stability, geometrical structure, electronic properties and vibrational spectra of different isomers of hydroxylate (5, 0) zigzag carbon nanotube (CNT) with 60 C atoms and 10 hydrogen (C60H10) by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using B3LYP/6-31G(d) level of theory. From symmetrical point of view, four isomers of HO-C60H10 are possible when -OH bonds to the surface. We observed that the molecular properties strongly depend on the position of bonded hydroxyl group on the surface of CNT.