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31 This directory (LennardJones612_UniversalShifted__MO_959249795837_003) contains
32 a Lennard-Jones model defined for the entire set of KIM API particle types.
34 * Sigma parameters are set to (2^{-1/6})*r_0, where r_0 is the atomic covalent
35 radius. Covalent radii for elements 1--96 were taken from Wolfram
36 Mathematica's `ElementData["CovalentRadius"]' command. Covalent radii for
37 elements 97--118 were taken from Fig. 3 of the article Pyykko, M. Atsumi,
38 J. Chem. Eur. J. 15 (2009) 12770.
40 * Epsilon parameters are set to the bond dissociation energy. Bond
41 dissociation energies for elements 1--55, 57--60, and 61--84 were taken from
42 the CRC Handbook of Chemistry and Physics, 91st Edition, Ed. W.H. Haynes,
43 2010. (as posted here:
44 http://staff.ustc.edu.cn/~luo971/2010-91-CRC-BDEs-Tables.pdf)
46 The value (cohesive energy, in this case) for element 56 was obtained from
47 p. 50 in Charles Kittel. Introduction to Solid State Physics, 8th
48 edition. Hoboken, NJ: John Wiley & Sons, Inc, 2005.
50 The bond dissociation energy value for element 61 was obtained from
51 "Interpolation scheme for the cohesive energies for the lanthanides and
52 actinides" Borje Johansson and Anders Rosengren, Phys. Rev. B 11, 1367 (1975).
54 The bond dissociation energies for elements 85--118 were not found in the
55 literature. Thus, the values used here are approximated by subtracting 10%
56 from the value for the element in the same Group (column) and previous Period
57 (row) of the periodic table.
59 * Cutoff parameters are set to 4.0*sigma. This corresponds to a cutoff energy
60 of approximately epsilon/1024.
62 * Lorentz-Berthelot mixing rules are used for interactions between unlike
63 particles. Each interaction potential is shifted to zero energy at its cutoff