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small modifications of potential #839

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oywg11
2018-09-12 17:47:16 +03:00
parent c9d147c366
commit 83b6d6ae96
8 changed files with 76 additions and 56 deletions
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potentials/BNCH.ILP
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# Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions
#
# Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
# Cite as W. Ouyang, D. Mandelli, M. Urbakh and O. 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

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potentials/CH.KC
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# Refined parameters for Kolmogorov-Crespi Potential
# Refined parameters for Kolmogorov-Crespi Potential without taper function
#
# Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
# Cite as W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Letters 18, 6009-6016 (2018).
#
# z0 C0 C2 C4 C delta lambda A S rcut
C C 3.328819 21.847167 12.060173 4.711099 6.678908e-4 0.7718101 3.143921 12.660270 1.0 2.0

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potentials/CH_taper.KC Normal file
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# Refined parameters for Kolmogorov-Crespi Potential with taper function
#
# Cite as W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Letters 18, 6009-6016 (2018).
#
# z0 C0 C2 C4 C delta lambda A S rcut
C C 3.416084 20.021583 10.9055107 4.2756354 1.0010836E-2 0.8447122 2.9360584 14.3132588 1.0 2.0
C H 2.849054 72.557245 1.0164169E-2 65.923312 8.7962504E-5 0.3349237 3.0402632 14.7533201 1.0 1.5
H H 2.187478 3.915802E-5 5.0896431E-5 3.6657827 1.5373722446 0.9633581 0.4249989 1.570737E-4 1.0 1.2
H C 2.849054 72.557245 1.0164169E-2 65.923312 8.7962504E-5 0.3349237 3.0402632 14.7533201 1.0 2.2