Fusion Mechanism of Single-Walled Carbon Nanotubes

Gunn Kim⁽¹⁾ , Sang Bong Lee⁽¹⁾ , Jisoon Ihm⁽¹⁾ , Mina Yoon⁽²⁾ , David Tomanek⁽²⁾ , Seungwu Han⁽³⁾ , and Eiji Osawa⁽⁴⁾

(1) School of Physics, Seoul Nantional University, Korea

(2) Department of Physics and Astronomy, Michigan State University, USA

(3) Princeton Materials Institute, Princeton University, USA

(4) Nanocarbon Research Institute, Chiba, Japan

We have investigated the fusion process of adjacent parallel nanotubes at the atomic level using optimization and molecular dynamics simulation techniques based on the parameterized linear combination of atomic orbitals functional. The structure we consider is morphologically related to trousers, with a (10,10) nanotube section representing the waist and two (5,5) nanotubes the legs. The energetically favorable fusion of two (5,5) nanotubes into a (10,10) tube occurs by increasing the waist section and decreasing the leg section. The zipper-like motion occurs via a series of generalized Stone-Wales rearrangements. We have found all topologically possible reaction pathways through a graphic search program. Several low-frequency vibrational modes of the nano-trousers system lower the activation barrier for generalized Stone-Wales transformation, as they impose local strain on the merging segment of the system.