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