### 基于缺陷曲率对含有V1~V4空位(5,5)单壁碳纳米管[1+1]和[2+1]加成反应的第一性原理研究

1. a 内蒙古科技大学材料与冶金学院 包头 014010;
b 内蒙古自治区新型功能陶瓷与器件重点实验室 包头 014010
• 投稿日期:2016-11-29 修回日期:2017-02-13 发布日期:2017-02-13
• 通讯作者: 贾桂霄,E-mail:guixiao.jia@163.com E-mail:guixiao.jia@163.com
• 基金资助:

项目受内蒙古自然科学基金（No.2016MS0513）和内蒙古科技大学青年人才孵化器（No.2014CY012）资助.

### [1+1] and [2+1] Additions on a (5,5) Single-Walled Carbon Nanotube with V1~V4 Vacancies Based on Defect Curvature: A First Principles Study

Li Leia, Jia Guixiaoa,b, Wang Xiaoxiaa, Wu Tongweia, Song Xiwena,b, An Shenglia,b

1. a School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010;
b Key Laboratory of New Functional Ceramics and Devices of Inner Mongolia Autonomous Region, Baotou 014010
• Received:2016-11-29 Revised:2017-02-13 Published:2017-02-13
• Supported by:

Project supported by the Natural Science Foundation of Inner Mongolia (No. 2016MS0513) and Youth Talent Incubator of Inner Mongolia University of Science and Technology (No. 2014CY012).

Binding energies, geometric and electronic structures for[1+1] (H/[1+1]) and[2+1] (O/[2+1]) additions of H and O atoms on a (5,5) single-walled carbon nanotube with V1~V4 vacancies are studied using a GGA-PBE method in this work. Defect curvature proposed on the basis of directional curvature theory, including atomic curvature (KM-def) and bond curvature (KD-def), is used to predict the reactivities of different atoms and bonds at the defect structural area. We find that the existence of vacancy defects enhances the H and O adsorption ability on the (5,5) tube. The calculated results show that in the V1 and V3 defects the C atoms with two-coordination have the strongest chemical activity for[1+1] and[2+1] additions, and among which the C atoms participated into[2+1] additions form carbonyl groups with O. For other atoms and bonds at the defect structural area, the binding energies of one H atom on the (5,5) tube monotonously increases with the increase of KM-def. When the KD-def of C-C bonds for the O/[2+1] additions are large, the C-C bonds are easily broken, and they are corresponding to adducts with the C-O-C configuration structures and large binding energies. When the KD-def of C-C bonds are small, the C-C bonds are not broken, and they are corresponding to adducts with the closed-3MR (three-member ring) structures. The binding energies for the H/[1+1] and O/[2+1] additions on the (5,5) tube mainly are determined by the curvature and affected by the electronic density in frontier orbital and partial density of state (PDOS) of C atoms participated in the reactions. The large electronic density in the highest occupied molecular orbital (HOMO) and large PDOS of C atoms near the Fermi level strengthen the adsorption of H and O atoms on the (5,5) tube. This study will provide a theoretical basis for surface modifications of carbon nanotubes with vacancy defects.