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Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering
Published on: June 1, 2016
Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field
Alberto Martinez-Limia1, Jin Zhao, Perla B Balbuena
1Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA.
Journal of Molecular Modeling
|March 10, 2007
Abstract:
Effective force fields for Ni-C interactions developed by Yamaguchi and Maruyama for the formation of metallofullerenes are modified to simulate the catalyzed growth of single-wall carbon nanotubes on Ni(n) clusters with n >20, and the reactive empirical bond order Brenner potential for C-C interactions is also revised to include the effect of the metal atoms on such interactions.
