Carbon Nanotube Potential Construction References

General

• F.H. Streitz and J.W. Mintmire, "Electrostatic potentials for metal-oxide surfaces and interfaces", Physical Review B 50, 11996-12003 (1994).

Tersoff Potential

• J. Tersoff, ``New Empirical Model for the Structural Properties of Silicon'', Phys. Rev. Lett. 56, 632-635 (1986).

• J. Tersoff, ``New Empirical Approach for the Structure and Energy of Covalent Systems'', Phys. Rev. B 37, 6991-7000 (1988).

• J. Tersoff, ``Empirical Interatomic Potential for Silicon with Improved Elastic Properties'', Phys. Rev. B 38, 9902-9905 (1988).

• J. Tersoff, "Empirical Interatomic Potential for Carbon, with Application to Amorphous Carbon", Phys. Rev. Lett. 61, 2879-2882 (1988).

• J. Tersoff, ``Modeling Solid-State Chemistry: Interatomic Potentials for Multicomponent Systems'', Phys. Rev. B 39, 5566-5568 (1989).
  Erratum: Phys. Rev. B 41, 3248 (1990).

• J. Tersoff, ``Carbon Defects and Defect Reactions in Silicon'', Phys. Rev. Lett. 64, 1757 (1990).

• J. Tersoff, ``Chemical Order in Amorphous Silicon Carbide'', Phys. Rev. B 49, 16349-16352 (1994).

Reactive Empirical Bond-Order Potential (REBO)

• B.W. Dodson, "Development of a many-body Tersoff-type potential for silicon", Phys. Rev. B 35, 2795-2798 (1987).

• D.W. Brenner, "Tersoff-type Potentials for Carbon, Hydrogen and Oxygen", Mat. Res. Soc. Symp. Proc. 141, 59-64 (1989).

• D.W. Brenner, "Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films", Phys. Rev. B 42, 9458-9471 (1990).

• M.V. Ramana Murty and H.A. Atwater, "Empirical interatomic potential for Si-H interactions", Phys. Rev. B 51, 4889-4893 (1995).

• J. Che, T. Cagin, and W. A. Goddard III, ``Generalized extended empirical bond-order dependent force fields including nonbond interactions'', Theor. Chem. Acct. 102, 346-354 (1999).

• A.J. Dyson and P.V. Smith, "Extension of the Brenner empirical interatomic potential to C-Si-H systems", Surface Science 355, 140-150, (1996).

• K. Beardmore and R. Smith, "Empirical potentials for C-Si-H systems with application to C60 interactions with Si crystal surfaces", Phil. Mag. A. 74, 1439-1466 (1996).
  (note)

Adaptive Intermolecular REBO (AIREBO)

• S.J. Stuart, A.B. Tutein, J.A. Harrison, "A Reactive Potential for Hydrocarbons with Intermolecular Interactions", J. Chem. Phys. 112, 6472-6486 (2000).

• L.R. Corrales, "Dissociative model of water clusters", J. Chem. Phys. 110, 9071-9080 (1999).

Electronegativity Equalization

• W.J. Mortier, K. van Genechten, and J. Gasteiger, "Electronegativity equalization: application and parametrization", J. Am. Chem. Soc. 107, 829-835 (1985).

• W.J. Mortier, "Electronegativity Equalization and its Applications", Structure and Bonding 66, 125-143 (1987).

• A.K. Rappe and W.A. Goddard III, "Charge Equilibration for Molecular Dynamics Simulations", J. Phys. Chem. 95, 3358-3363 (1991).

• S.W. Rick, S.J. Stuart, and B.J. Berne, "Dynamical fluctuating charge force fields: Application to liquid water", J. Chem. Phys. 101, 6141-6156 (1994).

• S.W. Rick, S.J. Stuart, J.S. Bader, and B.J. Berne, "Fluctuating Charge Force Fields for Aqueous Solutions", Journal of Molecular Liquids 65, 31-40 (1995).

Tight-Binding

• M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, "Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties", Physical Review B 58, 7260-7268 (1998).

• M.S. Tang, C.Z. Wang, C.T. Chan and K.M. Ho, "Environment-dependent tight-binding potential model", Physical Review B 53, 979-982 (1996). errata, ibid 54, 10982 (1996).

• M. Menon, K.R. Subbaswamy and M. Sawtarie, "First-principles molecular-dynamics study of carbon clusters", Physical Review B 48, 8398-8403 (1993).