种子法生长碳纳米管的反应分子动力学

doi:10.12066/j.issn.1007-2861.2685

Abstract

Abstract: The construction of future carbon-based electronic devices requires single-walled carbon nanotubes (SWCNTs) with specific diameters and electronic bandgaps. However, the selective synthesis of carbon nanotubes with controlled diameters and chirality remains a significant experimental challenge. Using carbon nanotubes as seed templates can promote the growth of SWCNTs with specific diameters and chirality, yet the microscopic growth mechanisms remain poorly understood. This study systematically investigated the microscopic processes of seed-based growth of SWCNTs through molecular dynamics simulations based on a newly developed next-generation all-carbon ReaxFF reactive force field. By designing open-ended short carbon nanotubes with varying diameters, chiral indices, and edge configurations, the study revealed the structural evolution and growth mechanisms at both ends of SWCNTs, along with their microscopic regulation principles. Moreover, the role of hydrogen during the growth process was explored, demonstrating its critical influence in key steps of SWCNT formation. These findings provide new insights into the role of hydrogen in the selective growth of SWCNTs. This work not only elucidates the mechanism of seed-based growth of SWCNTs but also offers theoretical guidance for the controlled experimental synthesis of SWCNTs with specific diameters and chirality, contributing to the design and application of carbon-based electronic device materials.

Key words: single-walled carbon nanotube, seed-based growth, molecular dynamics simulation, ReaxFF reactive force field, selective growth

CLC Number:

O469

XI Sisi, LIU Fu, DONG Ziqiang, SUN Qiang, DENG Zhenyan, ZHAO Xinluo, LIU Yi. Reactive molecular dynamics of seed-based growth of carbon nanotubes[J]. Journal of Shanghai University（Natural Science Edition）, 2025, 31(4): 571-590.

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Reactive molecular dynamics of seed-based growth of carbon nanotubes

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