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2020-03-20 14:35:57 -04:00
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2
potentials/AlSiMgCuFe.meam
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# DATE: 2012-06-29 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Jelinek, Groh, Horstemeyer, Houze, Kim, Wagner, Moitra and Baskes, Phys Rev B, 85, 245102 (2012)
# MEAM Al, Si, Mg, Cu, Fe alloy potential
# use with AlS SiS MgS CuS FeS from library.meam
# http://dx.doi.org/10.1103/PhysRevB.85.245102
# https://doi.org/10.1103/PhysRevB.85.245102
Cmin(1,1,1) = 0.8
repuls(1,1) = 0.1

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potentials/BNCH-old.ILP
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# Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions
# The parameters below are fitted against the HSE + MBD DFT referece data from 3.1 A to 15 A.
# The parameters below are fitted against the HSE + MBD DFT reference data from 3.1 A to 15 A.
# Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835.
# beta alpha delta epsilon C d sR reff C6 S rcut

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potentials/BNCH.ILP
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# Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions
# The parameters below are fitted against the HSE + MBD DFT referece data from 2.5 A to 15 A.
# The parameters below are fitted against the HSE + MBD DFT reference data from 2.5 A to 15 A.
# Cite as W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Letters 18, 6009-6016 (2018).
#
# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************

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potentials/BNC_MBD_bulk.ILP
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# Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions
# The parameters below are fitted against the HSE + MBD DFT referece data from 2 A to 10 A.
# The parameters below are fitted against the HSE + MBD DFT reference data from 2 A to 10 A.
# Cite as W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
#
# ------------------------------ Repulsion Potential --------------------++++++++++++++ Vdw Potential ++++++++++++++++************

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potentials/BNC_TS_bulk.ILP
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# Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions
# The parameters below are fitted against the HSE + TS DFT referece data from 2 A to 10 A.
# The parameters below are fitted against the HSE + TS DFT reference data from 2 A to 10 A.
# Cite as W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
#
# ------------------------------ Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************

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potentials/CH.airebo-m
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# DATE: 2016-03-15 CONTRIBUTOR: T.C. O'Connor CITATION: O'Connor, Andzelm, Robbins, J. Chem. Phys. 142, 024903 (2015)
# AIREBO-M of T.C. O'Connor, J.W. Andzelm, M.O. Robbins (2015)
# Citation: J. Chem. Phys. 142, 024903 (2015); http://dx.doi.org/10.1063/1.4905549
# Citation: J. Chem. Phys. 142, 024903 (2015); https://doi.org/10.1063/1.4905549
# Based on AIREBO of S.J. Stuart, A.B. Tutein, J.A. Harrison (2000)
# Citation: J. Chem. Phys. 112, 6472 (2000); http://dx.doi.org/10.1063/1.481208
# Citation: J. Chem. Phys. 112, 6472 (2000); https://doi.org/10.1063/1.481208
1.7 rcmin_CC
1.3 rcmin_CH