description: |-
Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on
the reconstructed diamond (100) surface, 'J. Phys. Chem. vol. 97,
23-28 (1993). reactions a - t are taken directly from Table II,
with thermochemistry from Table IV. Reaction u is added here.
units: {length: cm, quantity: mol, activation-energy: kcal/mol}
phases:
- name: gas
thermo: ideal-gas
elements: [H, C]
species:
- gri30.yaml/species: [H, H2, CH3, CH4]
state:
T: 1200.0
P: 2666.4473684210525
X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04, CH4: 0.01}
- name: diamond
thermo: fixed-stoichiometry
elements: [C]
species: [C(d)]
- name: diamond_100
thermo: ideal-surface
adjacent-phases: [gas, diamond]
elements: [H, C]
species: [c6HH, c6H*, c6*H, c6**, c6HM, c6HM*, c6*M, c6B]
kinetics: surface
reactions: all
state:
T: 1200.0
coverages: {c6H*: 0.1, c6HH: 0.9}
site-density: 3.0e-09 mol/cm^2
species:
- name: C(d)
composition: {C: 1}
thermo:
model: constant-cp
equation-of-state:
model: constant-volume
density: 3.52 g/cm^3
- name: c6H*
composition: {H: 1}
thermo:
model: constant-cp
h0: 51.7 kcal/mol
s0: 19.5 cal/mol/K
- name: c6*H
composition: {H: 1}
thermo:
model: constant-cp
h0: 46.1 kcal/mol
s0: 19.9 cal/mol/K
- name: c6HH
composition: {H: 2}
thermo:
model: constant-cp
h0: 11.4 kcal/mol
s0: 21.0 cal/mol/K
- name: c6HM
composition: {C: 1, H: 4}
thermo:
model: constant-cp
h0: 26.9 kcal/mol
s0: 40.3 cal/mol/K
- name: c6HM*
composition: {C: 1, H: 3}
thermo:
model: constant-cp
h0: 65.8 kcal/mol
s0: 40.1 cal/mol/K
- name: c6*M
composition: {C: 1, H: 3}
thermo:
model: constant-cp
h0: 53.3 kcal/mol
s0: 38.9 cal/mol/K
- name: c6**
composition: {C: 0}
thermo:
model: constant-cp
h0: 90.0 kcal/mol
s0: 18.4 cal/mol/K
- name: c6B
composition: {H: 2, C: 1}
thermo:
model: constant-cp
h0: 40.9 kcal/mol
s0: 26.9 cal/mol/K
reactions:
- equation: c6HH + H <=> c6H* + H2 # Reaction 1
rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3}
- equation: c6H* + H <=> c6HH # Reaction 2
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
- equation: c6H* + CH3 <=> c6HM # Reaction 3
rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0}
- equation: c6HM + H <=> c6*M + H2 # Reaction 4
rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3}
- equation: c6*M + H <=> c6HM # Reaction 5
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
- equation: c6HM + H <=> c6HM* + H2 # Reaction 6
rate-constant: {A: 2.8e+07, b: 2.0, Ea: 7.7}
- equation: c6HM* + H <=> c6HM # Reaction 7
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
- equation: c6HM* <=> c6*M # Reaction 8
rate-constant: {A: 1.0e+08, b: 0.0, Ea: 0.0}
- equation: c6HM* + H <=> c6H* + CH3 # Reaction 9
rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
- equation: c6HM* + H <=> c6B + H2 # Reaction 10
rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3}
- equation: c6*M + H <=> c6B + H2 # Reaction 11
rate-constant: {A: 2.8e+07, b: 2.0, Ea: 7.7}
- equation: c6HH + H <=> c6*H + H2 # Reaction 12
rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3}
- equation: c6*H + H <=> c6HH # Reaction 13
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
- equation: c6H* + H <=> c6** + H2 # Reaction 14
rate-constant: {A: 1.3e+14, b: 0.0, Ea: 7.3}
- equation: c6** + H <=> c6H* # Reaction 15
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
- equation: c6*H + H <=> c6** + H2 # Reaction 16
rate-constant: {A: 4.5e+06, b: 2.0, Ea: 5.0}
- equation: c6** + H <=> c6*H # Reaction 17
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
- equation: c6** + CH3 <=> c6*M # Reaction 18
rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0}
- equation: c6H* <=> c6*H # Reaction 19
rate-constant: {A: 1.0e+08, b: 0.0, Ea: 0.0}
- equation: c6B => c6HH + C(d) # Reaction 20
rate-constant: {A: 1.0e+09, b: 0.0, Ea: 0.0}
