59 lines
4.8 KiB
Plaintext
59 lines
4.8 KiB
Plaintext
# DATE: 2023-12-20 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com
|
|
# CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127(18), 8704 (2023).
|
|
# CITATION: Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023).
|
|
# Anisotropic Potential (AIP) for water/graphene and water/hBN heterojunctions
|
|
# The parameters below are fitted against the PBE + MBD-NL (graphene/water) and SCAN (hBN/water) DFT reference data.
|
|
|
|
# The parameters for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions are taken from
|
|
# CITATION: Ouyang, Mandelli, Urbakh, Hod, Nano Letters 18, 6009-6016 (2018).
|
|
#
|
|
# -------------------Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
|
|
# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
|
|
#
|
|
# For water-graphene
|
|
C Ow 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 2.0
|
|
C Hw 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 2.0
|
|
Ow C 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 1.2
|
|
Hw C 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 1.2
|
|
|
|
# For water-hBN
|
|
N Ow 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 2.0
|
|
N Hw 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 2.0
|
|
B Ow 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 2.0
|
|
B Hw 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 2.0
|
|
Ow N 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 1.2
|
|
Hw N 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 1.2
|
|
Ow B 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 1.2
|
|
Hw B 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 1.2
|
|
|
|
# For graphene and hydrocarbons
|
|
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
|
|
H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2
|
|
C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
|
|
H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
|
|
|
|
# For hBN
|
|
B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0
|
|
N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0
|
|
B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0
|
|
B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5
|
|
N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0
|
|
H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5
|
|
|
|
# For graphene-hBN
|
|
C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0
|
|
C N 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0
|
|
B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0
|
|
N C 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0
|
|
|
|
# The AIPs for other elements are turned off
|
|
H Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|
|
H Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|
|
Ow H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|
|
Hw H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|
|
|
|
Ow Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|
|
Hw Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|
|
Ow Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|
|
Hw Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2
|