forked from lijiext/lammps
17 lines
1.9 KiB
Plaintext
17 lines
1.9 KiB
Plaintext
# Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions
|
|
# 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 ++++++++++++++++************
|
|
# TS-HSE beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
|
|
C C 3.1911991861 8.8422960372 1.1312263335 0.0863236828 33.4354373112 10.0195636456 0.9251350921 3.4842048950 32402.5447674022 1.0000 2.0
|
|
B B 3.5386170858 5.1268088040 2.2006291426 12.8752511690 27.5894275824 13.3599605541 0.8414408912 3.6431051884 99513.2942026427 1.0000 2.0
|
|
N N 3.5915052274 3.2218485106 1.4354352315 6.6765695916 73.1025964821 13.0709665964 0.7465905646 3.3082847788 74823.5568235260 1.0000 2.0
|
|
B N 3.9928670174 7.8553264966 2.5853334572 4.5784769626 2.3283590129 16.2664653527 0.8669270315 3.9824166141 84699.9699356515 1.0000 2.0
|
|
C B 3.0183281153 9.8126192181 3.6974442648 22.1591263112 0.8264956969 11.1782507988 0.9510337752 3.8465295183 40165.3497011995 1.0000 2.0
|
|
C N 3.4895869665 10.1614317973 1.1614801250 4.2614500372 11.1810783861 11.0390855050 0.9257256781 3.2512446017 29066.8955087607 1.0000 2.0
|
|
# Symmetric part
|
|
B C 3.0183281153 9.8126192181 3.6974442648 22.1591263112 0.8264956969 11.1782507988 0.9510337752 3.8465295183 40165.3497011995 1.0000 2.0
|
|
N C 3.4895869665 10.1614317973 1.1614801250 4.2614500372 11.1810783861 11.0390855050 0.9257256781 3.2512446017 29066.8955087607 1.0000 2.0
|
|
N B 3.9928670174 7.8553264966 2.5853334572 4.5784769626 2.3283590129 16.2664653527 0.8669270315 3.9824166141 84699.9699356515 1.0000 2.0
|