THEORY OF NANOSTRUCTURED MATERIALS FACILITY

Publications from the Internal Research Program

(publications as of 6/12/08)

Jumpstart Phase

1. F. J. Ribeiro, J. B. Neaton, S. G. Louie and M. L. Cohen, "Mechanism for Bias-Assisted Mass Transport of Indium on Carbon Nanotube Surfaces", Physical Review B 72 (7), 8 (2005).     [pdf]
   
2. J. B. Neaton, K. H. Khoo, C. D. Spataru and S. G. Louie, "Electron Transport and Optical Properties of Carbon Nanostructures from First Principles", Computer Physics Communications 169 (1-3), 8 (2005).    [pdf]
   
3. F. J. Ribeiro, P. Tangney, S. G. Louie and M. L. Cohen, "Structural and Electronic Properties of Carbon in Hybrid Diamond-Graphite Structures", Physical Review B 72, 6 (2005).     [pdf]
   
4. P. Tangney, R. B. Capaz, C. D. Spataru, M. L. Cohen and S. G. Louie, "Structural Transformations of Carbon Nanotubes under Hydrostatic Pressure", Nano Letters 5 (11), 5 (2005).     [pdf]
   
5. P. Tangney, "On the Theory Underlying the Car-Parrinello Method and the Role of the Fictitious Mass Parameter", Journal of Chemical Physics 124, 14 (2006).    [pdf]
   

Operations Phase

1. F. J. Ribeiro, P. Tangney, S. G. Louie and M. L. Cohen, "Hypothetical Hard Structures of Carbon with Cubic Symmetry", Physical Review B 74, 172101 (2006).    [pdf]
   
2. P. Tangney, M. L. Cohen and S. G. Louie, "Giant Wave-Drag Enhancement of Friction in Sliding Carbon Nanotubes", Physical Review Letters 97 (19), 195901 (2006).   [pdf]
   
3. S. B. Cronin, Y. Yin, A. Walsh, R. B. Capaz, A. Stolyarov, P. Tangney, M. L. Cohen, S. G. Louie, A. K. Swan, M. S. Unlü, B. B. Goldberg and M. Tinkham, "Temperature Dependence of the Optical Transition Energies of Carbon Nanotubes: The Role of Electron-Phonon Coupling and Thermal Expansion", Physical Review Letters 96, 4 (2006).    [pdf]
   
4. Z. Wu, J. B. Neaton and J. C. Grossman, "Quantum Confinement and Electronic Properties of Tapered Silicon Nanowires", Physical Review Letters in press (2008).    [pdf]
   
5. K. H. Khoo, J. B. Neaton, H. J. Choi and S. G. Louie, "Contact Dependence of the Conductance of H2 Molecular Junctions from First Principles", Physical Review B 77, 115326 (2008).    [pdf]
   
6. I. Ratera, Y. Qi, J. Y. Park, P. D. Ashby, S. Y. Quek, J. B. Neaton and M. Salmeron, "Mechanical and Charge Transport Properties of Alkanethiol Self-Assembled Monolayers on Au (111) Surface: The Role of Molecular Tilt", Langmuir 24 (5), 2219 (2008).  [pdf]