Molecular Dynamics Simulations of the mechanical and electronic properties of nanotubes

Abstract Submitted to the ;

Molecular Dynamics Simulations of the mechanical and electronic properties of nanotubes

G. Seifert, V. Ivanovskaya, N. Ranjan, Th. Heine

Institut f. Physikalische Chemie, TU Dresden, D01062 Dresden, Germany
Contact e-mail: gotthard.seifert@chemie.tu-dresden.de

Density Functional based (DFTB) Molecular Dynamics (MD) simulations were carried out to examine the mechanical and electronic properties of nanotubes under axial elongation. The mechanism of breaking tubes at finite temperatures were studied. Likewise, the electronic properties, including electronic transport, during the stretching process were investigated. As examples, armchair and zigzag Carbon and molybdenum disulfide nanotubes were chosen. The results are compared with corresponding experimental data.

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