Physics – Condensed Matter – Materials Science
Scientific paper
2010-03-26
Physics
Condensed Matter
Materials Science
12 pages, 4 figures
Scientific paper
First-principles simulations were performed to investigate reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of their structures enhances chemical reactivity of carbon nanotubes. Adsorption of a tungsten, tantalum, or niobium atom on a (5, 0) nanotube with a Stone-Wales defect was shown to have characteristically strong chemisorption. Bond-breaking in the carbon-carbon network and formation of a local metal-carbon complex were observed during the simulation. Adsorption of W, Ta, Ni 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 formation of a metal-carbon complex. Applications of the reaction are suggested.
Hosoya Naoki
Kusakabe Koichi
Maheswari Uma S.
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