Carbon Nanotube First Principle Calculations

Hydrogen Absorption

• Hansong Cheng, Guido P. Pez, and Alan C. Cooper, "Mechanism of Hydrogen Sorption in Single-Walled Carbon Nanotubes", Journal of the American Chemical Society 123 (2001) 5845-5846.

• M.C. Gordillo, J. Boronat and J. Casulleras, "Zero-Temperature Equation of State of Quasi-One-Dimensional H2", Physical Review Letters 85, 2348-2351 (2000).

• X. Fan, E.C. Dickey, P.C. Eklund, K.A. Williams, L. Grigorian, R. Buczko, S.T. Pantelides, and S.J. Pennycook, "Atomic Arrangement of Iodine Atoms inside Single-Walled Carbon Nanotubes", Physical Review Letters 84, 4621-4624 (2000).

• M. Watanabe, M. Tachikawa and T. Osaka, "On the possibility of hydrogen intercalation of graphite-like carbon materials--electrochemical and molecular orbital studies", Electrochimica Acta 42, 2707-2717 (1997).

• J.H.G. Owen, D.R. Bowler, C.M. Goringe, K. Miki, G.A.D. Briggs, "Hydrogen diffusion on Si(001)", Phys. Rev. B 54 (1996) 14153-14157.

• G. Estiu and M.C. Zerner, "Theoretical Interpretation of the Reactivity of High Dispersed Rh Catalysts toward CO Adsorption," J. Phys. Chem. 97 (1993) 13720-13729.

• K. Gundersen, B. Hammer, K.W. Jacobsen, J.K. Norskov, J.S. Lin, V. Milman, "Chemisorption and Vibration of Hydrogen on Cu(111)", Surf. Sci. 285 (1993) 27-30.

Mechanical Properties

• J. Tang, L.-C. Qin, T. Sasaki, M. Yudasaka, A. Matsushita and S. Iijima, "Compressibility and Polygonization of Single-Walled Carbon Nanotubes under Hydrostatic Pressure", Physical Review Letters 85, 1887-1889 (2000).

• L. Yang and J. Han, "Electronic Structure of Deformed Carbon Nanotubes", Physical Review Letters 85, 154-157 (2000).

Electronic Structure

• S.-H. Jhi, S.G. Louie and M.L. Cohen, "Electronic Properties of Oxidized Carbon Nanotubes", Physical Review Letters 85, 1710-1713 (2000).

• J. Zhao, A. Buldum, J. Han and J.P. Lu, "First-Principles Study of Li-Intercalated Carbon Nanotube Ropes", Physical Review Letters 85, 1706-1709 (2000).

• J.W. Mintmire and C.T. White, "Universal Density of States for Carbon Nanotubes", Physical Review Letters 81, 2506-2509 (1998).

• D.L. Carroll, P. Redlich, P.M. Ajayan, J.C. Charlier, X. Blase, A. De Vita and R. Car, "Electronic Structure and Localized States at Carbon Nanotube Tips", Physical Review Letters 78, 2811-2814 (1997).