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arXiv · 1003.5171

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

Naoki Hosoya·Koichi Kusakabe·S. Uma Maheswari
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Abstract

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.

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Naoki Hosoya, Koichi Kusakabe, S. Uma Maheswari. 2010-12-14. A Theoretical Simulation of Deformed Carbon Nanotubes with Adsorbed Metal Atoms: Enhanced Reactivity by Deformation. https://doi.org/10.1143/jjap.50.105101

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