Theoretical Simulation of Deformed Carbon Nanotubes with Adsorbed Metal Atoms: Enhanced Reactivity by Deformation

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概要

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• 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.

• 2011-10-25

著者

• Kusakabe Koichi

  Graduate School Of Engineering Science Osaka University

• Maheswari S.

  Meenakshi College for Women, Acrot Road, Kodambakkam, Chennai 600 024, India

• Hosoya Naoki

  Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

• Kusakabe Koichi

  Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

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