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First-principles simulations were performed to investigate reaction of carbonnanotubes with adsorbed metal atoms. Mechanical modification of theirstructures enhances chemical reactivity of carbon nanotubes. Adsorption of atungsten, tantalum, or niobium atom on a (5, 0) nanotube with a Stone-Walesdefect was shown to have characteristically strong chemisorption. Bond-breakingin the carbon-carbon network and formation of a local metal-carbon complex wereobserved 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 anopening in the wall. The enhanced chemical reactivity of deformed nanotubes ischaracterized by formation of a metal-carbon complex. Applications of thereaction are suggested.

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