350
18 Four-Stage Cu 3 O 2 Bonding Dynamics
Table 18.1
Four-stage O-Cu(001) surface bonding kinetics (Reprinted with permission from [4])
Reaction Stages
1 (<30 L: BL1 formation); 2 (30–35 L: BL2 &
∠1O2 change); 3 (35–200 L:
∠1O2 expansion); 4 (>200 L: DCu
x increase)
Exposure
(L)
25
30
35
50
100
200
400
600
≥800
Bond
Q
2
0
0
0.04
0.04
Geometry
BA12
92.5
94.0
98.0
100.0
101.0
102.0
Q
1
= 0.12
DCu
x
0.125
0.150
0.150
0.150
0.150
0.150
0.250
0.355
0.450
Atomic shift (Å)
– DCu
z
0.1460
0.1440
0.1268
0.0938
0.0844
0.0709
0.1495
0.2239
0.2849
– DO
x
0.1814
0.1796
0.1802
0.1831
0.1852
0.1877
DO
z
−0.0889
−0.0447
0.0618
0.1158
0.1422
0.1682
D
12
1.7522
1.7966
1.8287
1.8824
1.9086
1.9343
Bond length (Å)
BL1
1.628
BL2
1.850
1.776
BL3
1.8172
1.8326
1.8833
1.8983
1.9053
1.9121
1.9262
1.9396
1.9505
Bond angle (°)
BA13
95.70
98.82
104.24
105.12
105.64
105.33
105.30
104.01
103.83
BA23
91.80
93.11
95.75
96.46
96.83
95.18
99.52
101.67
103.43
BA33
165.87
160.83
145.26
144.32
143.02
141.82
139.43
135.38
135.71
Empty space is identical in value to that in the previous cell. All information is provided by the controlling variables (BA12, Q
2 , DCu
x ). Error bars for bond
variables are 0.010 Å and 0.2°
The SPB constants: V
0
= 10.50 eV,
γ = −0.9703, δ = 6.4478