Nano-peapods from C 60 -encapsulated CNTs driving self-assembly of phosphorus nanotube: A molecular dynamics study
作者: Jing CaoYixuan WangJunrui ChaiJiao Shi
作者单位: 1State Key Laboratory of Eco-hydraulics in Northwest Arid Region of China, Xi’an University of Technology, Xi’an 710048, China
2College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling 712100, China
3State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024, China
刊名: Computational Materials Science, 2019, Vol.160 , pp.403-410
来源数据库: Elsevier Journal
DOI: 10.1016/j.commatsci.2019.01.020
关键词: Black phosphorusCarbon nanotubeSelf-assemblyMolecular dynamics
英文摘要: Abstract(#br)As a new excellent semiconductor material, black phosphorus (BP) has wide application in nanodevices. Its stability can be improved by reducing edge unsaturated atoms. In this study, we investigated the self-assembly of a BP nanotube (BPNT) from a parallelogram ribbon driven by a C 60 -encapsulated CNT (i.e., peapod). Effects of CNT radius, number of fullerenes, and temperature on the self-assembly results were evaluated by molecular dynamics simulations. Briefly, a BPNT can be formed from the same BP ribbon on a narrower CNT with more fullerenes at higher temperature. This will benefit potential application of the present method in fabrication of BPNTs.
全文获取路径: Elsevier  (合作)
影响因子:1.878 (2012)

  • assembly 组装
  • encapsulated 压缩
  • phosphorus 
  • dynamics 动力学
  • driving 传动的
  • molecular 分子的
  • study 学习
  • Black 布莱克