Theoretical simulation of deformed carbon nanotubes with adsorbed metal atoms: enhanced reactivity by deformation

• Naoki Hosoya

• Koichi Kusakabe

• S. Uma Maheswari

書誌事項

タイトル別名

• Theoretical simulation of deformed carbon nanotubes with adsorbed metal atoms enhanced reactivity by deformation

抄録

Simulations adopting the generalized gradient approximation in the density functional theory were performed to investigate the reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of the structure of carbon nanotubes enhances their chemical reactivity. Adsorption of W, Ta, or Nb on a (5,0) nanotube with a Stone–Wales defect was shown to have characteristically strong chemisorption. Bond-breaking in the C–C network and formation of a local metal–carbon complex were observed during the simulation. The adsorption of W, Ta, Nb, or Mo on a twisted (5,0) nanotube showed a preferred breaking of several bonds, even creating an opening in the wall. The enhanced chemical reactivity of deformed nanotubes is characterized by the formation of a metal–carbon complex. Applications of the reaction are suggested.

収録刊行物

• Japanese journal of applied physics : JJAP

  Japanese journal of applied physics : JJAP 50 (10), 105101-, 2011-10

  Tokyo : The Japan Society of Applied Physics

キーワード

• General Physics and Astronomy
• General Engineering

詳細情報

• CRID: 1520290882022105984
• NII論文ID: 40019043761
• NII書誌ID: AA12295836
• ISSN: 00214922
• ISSN: 13474065
• DOI: 10.1143/jjap.50.105101
• NDL書誌ID: 11284865
• Web Site: http://id.ndl.go.jp/bib/11284865
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I11284865
• Web Site: https://iopscience.iop.org/article/10.1143/JJAP.50.105101
• Web Site: https://iopscience.iop.org/article/10.1143/JJAP.50.105101/pdf
• 本文言語コード: en
• NDL 雑誌分類:
  • ZM35(科学技術--物理学)
• データソース種別:
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN