Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube
Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube作者机构：Department of Chemistry University of Qom Qom Iran
出 版 物：《Computational Chemistry》 (计算化学（英文）)
年 卷 期：2017年第5卷第1期
页 面：1-8页
主 题：Carbon Nanotube DFT Calculations Hydroxyl Group Site Selectivity
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.
维普期刊数据库