lammps/examples/reax/ZnOH231ae0b54564drunner
lammps/examples/reax/ZnOH2
31ae0b54564drunner
README
README
Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please see the README file in each subdirectory for more detailed information.
Zn/O/H:
The follow information is reproduced from: "Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031." "Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752." - Based on QM calculations for Zn(s), ZnO(s), and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], ReaxFF parameters were generated for Zn-O and Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, O-Zn-Zn and Zn-O-H valence angle energies. - QM calculations were performed for the four crystal polymorphs of the wurtzite, zincblende, rocksalt and caesium chloride structures (the structures are also referred to as h-ZnS, c-ZnS, NaCl and CsCl, respectively).
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