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引用本文格式: Wang Qing-Yun,Tong Yong-Chun,Ma Ke-Xin,Xu Xin-Jian. Study on the first-principles of vanadium supported by carbon nanotubes [J]. J. At. Mol. Phys., 2021, 38: 012007 (in Chinese) [王清云,佟永纯,马可馨,徐新建. 碳纳米管负载矾的第一性原理研究 [J]. 原子与分子物理学报, 2021, 38: 012007]
 
碳纳米管负载矾的第一性原理研究
Study on the first-principles of vanadium supported by carbon nanotubes
摘要点击 78  全文点击 18  投稿时间:2020-04-02  修订日期:2020-05-07
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DOI编号   
中文关键词   V  碳纳米管  第一性原理
英文关键词   V  Carbon nanotubes  First principle
基金项目   国家自然科学基金
作者单位E-mail
王清云 河西学院 w_qingyun@163.com 
佟永纯 河西学院 tongjia12@163.com 
马可馨 河西学院 Makx@sina.com 
徐新建 河西学院 80735604@qq.com 
中文摘要
    本文基于密度泛函第一性原理研究了原始和带有缺陷的(Stone-wales缺陷和单空位缺陷)碳纳米管负载金属V的稳定构型。对于V吸附在原始碳纳米管(CNT)上时,V在内表面的吸附比外表面的吸附有更强的相互作用力,且六元环内表面结构最稳定。当V与Stone-wales缺陷碳纳米管相互作用时,V原子易吸附在管外七元环C-C键的外表面和内表面处,这说明缺陷位置的有效结合使之局域化加强。而以单空位缺陷碳纳米管为载体时V最易吸附在外缺陷处,相当于碳纳米管的一个C被金属V原子取代,形成了3个V-Csur键,这进一步表明SV管外吸附比管内吸附更容易。我们从上述三种构型载体中发现,金属V吸附在缺陷碳纳米管时的稳定性要优于原始碳纳米管,且SV缺陷对金属V的固定效果最好。
英文摘要
    The stable configuration of metal V supported on original and defective carbon nanotubes (Stone-Wales defects and single-vacancy defects) are studied by the first principles of density functional theory. For V adsorption on the original carbon nanotubes (CNT), the adsorption of V on the inner surface has a stronger interaction with the adsorbed on the outer surface, and the inner surface structure of the six-membered ring is the most stable. When V interacts with Stone-Wales defective carbon nanotubes, the V atoms are easily adsorbed outside and inner surface of the C-C bond in the seven-membered ring, indicating that the effective combination of the defective position is localized. When the single-vacancy defective carbon nanotubes are used as the carrier, V is most likely to be adsorbed to the external defects, which is equivalent to a C of the carbon nanotubes being replaced by a metal V atom, and three V-Csur bonds are formed, which further indicates that external adsorption of single vacancy carbon nanotubes is easier than internal adsorption. From the above three configuration carriers, we found that the stability of metal V adsorbed on defective carbon nanotubes is better than that of the original carbon nanotubes, and single vacancy defects have the best fixation effect on metal V.

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