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108 lines
4.2 KiB
Plaintext
108 lines
4.2 KiB
Plaintext
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# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on
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# the reconstructed diamond (100) surface, 'J. Phys. Chem. vol. 97,
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# 23-28 (1993). reactions a - t are taken directly from Table II,
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# with thermochemistry from Table IV. Reaction u is added here.
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units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol')
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#------------- the gas -------------------------------------
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ideal_gas(name = 'gas',
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elements = 'H C',
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species = 'gri30: H H2 CH3 CH4',
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initial_state = state(
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temperature = 1200.0,
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pressure = 20.0 * OneAtm / 760.0,
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mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01',
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)
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)
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#------------- bulk diamond -------------------------------------
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stoichiometric_solid(name = 'diamond',
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elements = 'C',
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density = (3.52, 'g/cm3'),
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species = 'C(d)')
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species(name = 'C(d)',
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atoms = 'C:1') # no thermo needed (reaction is irreversible)
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#------------- the diamond surface -------------------------------------
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ideal_interface(name = 'diamond_100',
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elements = 'H C',
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species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B ',
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reactions = 'all',
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phases = 'gas diamond',
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site_density = (3.0E-9, 'mol/cm2'),
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initial_state = state(temperature = 1200.0,
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coverages = 'c6H*:0.1, c6HH:0.9'))
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# an empty surface site
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species(name = 'c6H*',
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atoms = 'H:1',
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thermo = const_cp(h0 = (51.7, 'kcal/mol'),
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s0 = (19.5, 'cal/mol/K')))
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species(name = 'c6*H',
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atoms = 'H:1',
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thermo = const_cp(h0 = (46.1, 'kcal/mol'),
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s0 = (19.9, 'cal/mol/K')))
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# a hydrogen-terminated site
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species(name = 'c6HH',
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atoms = 'H:2',
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thermo = const_cp(h0 = (11.4, 'kcal/mol'),
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s0 = (21.0, 'cal/mol/K')))
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species(name = 'c6HM',
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atoms = 'C:1 H:4',
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thermo = const_cp(h0 = (26.9, 'kcal/mol'),
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s0 = (40.3, 'cal/mol/K')))
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species(name = 'c6HM*',
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atoms = 'C:1 H:3',
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thermo = const_cp(h0 = (65.8, 'kcal/mol'),
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s0 = (40.1, 'cal/mol/K')))
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species(name = 'c6*M',
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atoms = 'C:1 H:3',
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thermo = const_cp(h0 = (53.3, 'kcal/mol'),
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s0 = (38.9, 'cal/mol/K')))
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species(name = 'c6**',
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atoms = 'C:0',
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thermo = const_cp(h0 = (90.0, 'kcal/mol'),
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s0 = (18.4, 'cal/mol/K')))
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species(name = 'c6B',
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atoms = 'H:2 C:1',
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thermo = const_cp(h0 = (40.9, 'kcal/mol'),
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s0 = (26.9, 'cal/mol/K')))
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surface_reaction('c6HH + H <=> c6H* + H2', [1.3E14, 0.0, 7.3]) # a
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surface_reaction('c6H* + H <=> c6HH', [1.0E13, 0.0, 0.0]) # b
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surface_reaction('c6H* + CH3 <=> c6HM', [5.0E12, 0.0, 0.0]) # c
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surface_reaction('c6HM + H <=> c6*M + H2', [1.3E14, 0.0, 7.3]) # d
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surface_reaction('c6*M + H <=> c6HM', [1.0E13, 0.0, 0.0]) # e
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surface_reaction('c6HM + H <=> c6HM* + H2', [2.8E7, 2.0, 7.7]) # f
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surface_reaction('c6HM* + H <=> c6HM', [1.0E13, 0.0, 0.0]) # g
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surface_reaction('c6HM* <=> c6*M', [1.0E8, 0.0, 0.0]) # h
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surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0E13, 0.0, 0.0]) # i
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surface_reaction('c6HM* + H <=> c6B + H2', [1.3E14, 0.0, 7.3]) # k
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surface_reaction('c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) # l
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surface_reaction('c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) # m
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surface_reaction('c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) # m
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surface_reaction('c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) # o
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surface_reaction('c6** + H <=> c6H*', [1.0E13, 0.0, 0.0]) # p
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surface_reaction('c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) # q
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surface_reaction('c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) # r
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surface_reaction('c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) # s
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surface_reaction('c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) # t
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# reaction to add new carbon atom to bulk and regenerate a new site
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#
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surface_reaction('c6B => c6HH + C(d)', [1.0E9, 0.0, 0.0]) # u
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