forked from lijiext/lammps
13 lines
1.2 KiB
Plaintext
13 lines
1.2 KiB
Plaintext
# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com
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# CITATION: W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021).
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# Interlayer Potential (ILP) for bilayer and bulk Molybdenum Disulfide.
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# The parameters below are fitted against the HSE + MBD-NL DFT reference data.
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#
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# --------------- Repulsion Potential ----------------++++++++++++++ Vdw Potential ++++++++++++++++*****
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# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
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Mo Mo 5.5794503728 9.3776624643 2.0272224617 144.1517754265 97.9785701736 89.4375967588 2.0590305447 5.1220549022 491850.3161946840 1.0000 4.0
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S S 3.1614021873 8.0932627454 1.9531402037 4.5867641760 118.0654664611 58.8094158385 0.2153665787 4.2996001250 148811.2434089213 1.0000 4.0
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Mo S 3.6271521213 19.9713750996 7.5850312329 76.1019310047 3.3174955929 45.7203284638 0.9474703731 4.4104250318 150597.8577162951 1.0000 4.0
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# symmetric part
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S Mo 3.6271521213 19.9713750996 7.5850312329 76.1019310047 3.3174955929 45.7203284638 0.9474703731 4.4104250318 150597.8577162951 1.0000 4.0
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