274
14 Principles: Bond-Band-Barrier Correlation
BL1
DO x
DO z
BL2
3.614 A
o
O
-1
Cu
+
Fig. 14.4 An off-centered pyramid describes the precursor Cu(001)-c(2 × 2) − 2O −1 reaction
(Ref. [30]):
O 2 (adsorbate) + 4Cu (surface) + 2 Cu (substrate)
⇒ 2 O −1 + Cu +2 (surface)
( CuO 2 bonding)
+3 Cu p (buckled up) + 2Cu (substrate)
(bonding effect)
M
[100]
[010]
[001]
z
x
3
4
4
4
4
3
3
3
2
1
D12
DCu z
DO z
DCu x
DO x
1
1
2
2
BA12
BA33
-2
O
-2
O
-2
O
3
Dumbbell protrusion
3
Fig. 14.5 Cu 3 O 2 pairing tetrahedron models the Cu(001) − (2
√
2 ×
√
2) R45 − 2O −2 reconstruction (Ref. [30]):
O 2 (adsorbate) + 4 Cu (surface) + 2 Cu (substrate)
2 O −2 (hybrid) + Cu +2 (surface) + 2 Cu + (substrate)
(Cu 3 O 2 bonding)
+2 Cu p (buckled up and crossing the MR) + Cu (MR vacancy) (bonding effect)
14 Principles: Bond-Band-Barrier Correlation
BL1
DO x
DO z
BL2
3.614 A
o
O
-1
Cu
+
Fig. 14.4 An off-centered pyramid describes the precursor Cu(001)-c(2 × 2) − 2O −1 reaction
(Ref. [30]):
O 2 (adsorbate) + 4Cu (surface) + 2 Cu (substrate)
⇒ 2 O −1 + Cu +2 (surface)
( CuO 2 bonding)
+3 Cu p (buckled up) + 2Cu (substrate)
(bonding effect)
M
[100]
[010]
[001]
z
x
3
4
4
4
4
3
3
3
2
1
D12
DCu z
DO z
DCu x
DO x
1
1
2
2
BA12
BA33
-2
O
-2
O
-2
O
3
Dumbbell protrusion
3
Fig. 14.5 Cu 3 O 2 pairing tetrahedron models the Cu(001) − (2
√
2 ×
√
2) R45 − 2O −2 reconstruction (Ref. [30]):
O 2 (adsorbate) + 4 Cu (surface) + 2 Cu (substrate)
2 O −2 (hybrid) + Cu +2 (surface) + 2 Cu + (substrate)
(Cu 3 O 2 bonding)
+2 Cu p (buckled up and crossing the MR) + Cu (MR vacancy) (bonding effect)