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19 lines
1.8 KiB
Plaintext
19 lines
1.8 KiB
Plaintext
# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com
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# CITATION: W. Ouyang, O. Hod, and R. Guerra, J. Chem. Theory Comput. 17, 7215 (2021).
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# Semi-anisotropic interlayer Potential (SAIP) for graphene/gold, benzene/gold heterojunctions
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# The parameters below are fitted against the PBE + D3 DFT reference data.
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# The parameters for C-C, C-H and H-H are taken from Nano Letters 18, 6009-6016 (2018).
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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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C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0
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H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2
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C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
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Au C 3.6913278482 13.5655648421 1.0175514400 0.0070964784 -0.0010368264 11.0586486772 1.0635582839 3.7552608806 81.5847131142 1000.0 1.0
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Au H 3.7899616131 4.3065009639 10.6811825156 0.2250887843 -0.1116891520 18.6149213872 0.9833194192 3.3507558896 70.6865381780 1000.0 1.0
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Au Au 3.6671967387 12.8109735143 1.0353581041 0.0000000000 0.0000000000 10.1628585345 1.0642897301 3.7372959779 0.0000000000 1000.0 1.0
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# Symmetric part
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C Au 3.6913278482 13.5655648421 1.0175514400 0.0070964784 -0.0010368264 11.0586486772 1.0635582839 3.7552608806 81.5847131142 1000.0 2.0
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H Au 3.7899616131 4.3065009639 10.6811825156 0.2250887843 -0.1116891520 18.6149213872 0.9833194192 3.3507558896 70.6865381780 1000.0 1.5
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H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
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