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(Formula Presented) Algorithms In Tight-Binding Molecular-Dynamics Simulations of the Electronic Structure of Carbon Nanotubes

Dereli, Gülay; Özdoğan, Cem (Physical Review B - Condensed Matter and Materials Physics, 2003)

The (formula presented) and parallelization techniques have been successfully applied in tight-binding molecular-dynamics simulations of single-walled carbon nanotubes (SWNT’s) of various chiralities. The accuracy of the ...
Thermal stability of metallic single-walled carbon nanotubes: an O(N) tight-binding molecular dynamics simulation study

Dereli, Gülay; Süngü Mısıroğlu, Banu; Özdoğan, Cem (IOP Publishing ltd, 2007-01-20)

Order(N) tight-binding molecular dynamics (TBMD) simulations are performed to investigate the thermal stability of ( 10, 10) metallic single-walled carbon nanotubes (SWCNTs). Periodic boundary conditions (PBCs) are applied ...

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