Carbon Nanotube Molecular Dynamics References

Chemical Functionalization

• B. Ni and S.B. Sinnott, "Chemical functionalization of carbon nanotubes through energetic radical collisions", Physical Review 61, R16343-R16346 (2000).

• S.J. Stuart, B. Dickson, D.W. Noid, B.G. Sumpter, "Thermal Decomposition of Hydrocarbons in Carbon Nanotubes", Chem. Phys. Lett. (2000).

Surface Process

• B.J. Garrison, P.B.S. Kodali and D. Srivastava, "Modeling of Surface Processes as Exemplified by Hydrocarbon Reactions", Chemical Reviews 96, 1327 (1996).

• E.J. Dawnkaski, D. Srivastava, and B.J. Garrison, "Time dependent Monte Carlo simulations of H reactions on the diamond {001}(2×1) surface under chemical vapor deposition conditions", J. Chem. Phys. 102, 9401-9411 (1995).

• B.J. Garrison, E.J. Dawnkaski, D. Srivastava, and D.W. Brenner, "Molecular-Dynamics Simulations of Dimer Opening on a Diamond {001}(2x1) Surface", Science 255, 835-838 (1992).

Hydrogen Absorption

• K. Murata, K. Kaneko, W.A. Steele, F. Kokai, K. Takahashi, D. Kasuya, K. Hirahara, M. Yudasaka, S. Iijima, Molecular Potential Structures of Heat-Treated Single-Wall Carbon Nanohorn Assemblies, Journal of Physical Chemistry B 105 (2001) 10210-10216.

• S. Maruyama, A Molecular Dynamics Simulation of Heat Conduction in Finite Length SWNTs, manuscript.

• S. Maruyama and T. Kimura, "Molecular Dynamics Simulation of Hydrogen Storage in Single-Walled Carbon Nanotubes", 2000 ASME International Mechanical Engineering Congress and Exhibit, Fundamentals of Heat Transfer in Microdevices and Microsystems, Orlando, 2000.

• V.V. Simonyan, P. Diep, J.K. Johnson, "Molecular simulation of hydrogen adsorption in charged single-walled carbon nanotubes", J. Chem. Phys. 111, 9778-9783 (1999).

• Z. Mao, A. Garg and S.B. Sinnott, "Molecular dynamics simulations of the filling and decorating of carbon nanotubules", Nanotechnology 10, 273-277 (1999).

• Q. Wang and J.K. Johnson, "Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores", J. Chem. Phys. 110, 577-586 (1999).

• M. Rzepka, P. Lamp, M.A. de la Casa-Lillo, "Physisorption of Hydrogen on Microporous Carbon and Carbon Nanotubes", J. Phys. Chem. B 102, 10894-10898 (1998).

Thermal Properties

• S. Berber, Y.-K. Kwon, and D. Tomanek, "Unusually High Thermal Conductivity of Carbon Nanotubes", Physical Review Letters 84, 4613-4616 (2000).

• Y.-K. Kwon and David Tomanek, "Orientational Melting in Carbon Nanotube Ropes", Physical Review Letters 84, 1483-1486 (2000).

• J. Che, T. Cagin, W. Deng, and W.A. Goddard III, "Thermal conductivity of diamond and related materials from molecular dynamics simulations", J. Chem. Phys. (2000).

• J. Che, T. Cagin, and W.A. Goddard III, "Thermal Conductivity of Carbon Nanotubes", Nanotech. 11, 65-69 (2000).

Mechanical Properties

• J. Che, T. Cagin, and W.A. Goddard III, "Studies of fullerenes and carbon nanotubes by an extended bond order potential", Nanotech. 10, 263-268 (2000).

• T. Ozaki, Y. Iwasa and T. Mitani, "Stiffness of Single-Walled Carbon Nanotubes under Large Strain", Physical Review Letters 84, 1712-1715 (2000).

• A. Buldum and J.P. Lu, "Atomic Scale Sliding and Rolling of Carbon Nanotubes", Physical Review Letters 83, 5050-5053 (1999).

• D. Srivastava, M. Menon and K. Cho, "Nanoplasticity of Single-Wall Carbon Nanotubes under Uniaxial Compression", Physical Review Letters 83, 2973-2976 (1999).

• A. Garg and S.B. Sinnott, "Effect of chemical functionalization on the mechanical properties of carbon nanotubes", Chemical Physics Letters 295, 273-278 (1998).

• P. Zhang, P.E. Lammert and V.H. Crespi, "Plastic Deformations of Carbon Nanotubes", Physical Review Letters 81, 5346-5349 (1998).

• M.B. Nardelli, B.I. Yakobson and J. Bernholc, "Brittle and Ductile Behavior in Carbon Nanotubes", Physical Review Letters 81, 4656-4659 (1998).

• J.P. Lu, "Elastic Properties of Carbon Nanotubes and Nanoropes", Physical Review Letters 79, 1297-1300 (1997).

Structural Properties

• V. Meunier and Ph. Lambin, "Tight-Binding Computation of the STM Image of Carbon Nanotubes", Physical Review Letters 81, 5588-5591 (1998).

• Ou-Yang Zhong-can, Z.-B. Su and C.-L. Wang, "Coil Formation in Multishell Carbon Nanotubes: Competition between Curvature Elasticity and Interlayer Adhesion", Physical Review Letters 78, 4055-4058 (1998).