Mo掺杂Co团簇催化生长单壁碳管的结构调控

张川川; 段海明

doi:10.13568/j.cnki.651094.651316.2021.09.24.0002

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Mo掺杂Co团簇催化生长单壁碳管的结构调控

数理科学 | 更新时间：2026-01-21

- Mo掺杂Co团簇催化生长单壁碳管的结构调控
- Mo掺杂Co团簇催化生长单壁碳管的结构调控
- 新疆大学学报（自然科学版中英文） 2022年39卷第4期页码：438-445
- 作者机构：
  
  新疆大学物理科学与技术学院
- 作者简介：
- 基金信息：
  
  国家自然科学基金（11664038）;新疆维吾尔自治区研究生创新项目（XJ2021G025）
- DOI：10.13568/j.cnki.651094.651316.2021.09.24.0002
  中图分类号： O613.71;O641.1;TB383.1
- 纸质出版：2022
- 稿件说明：
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[1]张川川,段海明.Mo掺杂Co团簇催化生长单壁碳管的结构调控[J].新疆大学学报(自然科学版)(中英文),2022,39(04):438-445.
[1]张川川,段海明.Mo掺杂Co团簇催化生长单壁碳管的结构调控[J].新疆大学学报(自然科学版)(中英文),2022,39(04):438-445. DOI： 10.13568/j.cnki.651094.651316.2021.09.24.0002.

DOI：10.13568/j.cnki.651094.651316.2021.09.24.0002.

摘要

以二十面体对称性Co55团簇为基体，采用密度泛函理论系统计算研究了Mo原子处于不同替代(掺杂)位时，Co-Mo团簇体系与不同手征性((10

0)及(5

5))单壁碳纳米管的相互作用．结果表明：Co-Mo混合团簇体系与单壁碳纳米管的相互作用与掺杂Mo原子在团簇中的位置(内部或表面)及单壁碳纳米管的手征性(对称性)密切相关．相较纯Co55团簇，Mo原子掺杂团簇对于单壁碳纳米管具有明显增强的结构调控作用，这对单壁碳纳米管的结构可控性合成具有启示作用．

Abstract

Based on the basic structural motif of the icosahedral symmetric Co55cluster

the interaction between the Co-Mo clusters with a Mo atom at different substituting sites and single-walled carbon nanotubes with different chiralities((10

0) and(5

5)) was studied by density functional theory calculations. The results show that the interaction between the system of Co-Mo mixed cluster and single-walled carbon nanotubes is strongly correlated with the location of the doped Mo atom in cluster and the chirality of the single-walled carbon nanotube. Compared with pure Co55 clusters

Mo atom doped clusters have obvious enhanced structural control effect on single-walled carbon nanotubes

which has enlightenment for the controllable synthesis of single-walled carbon nanotubes.

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