4.3 Registry and Sublayer-Order Resolution
67
Table 4.1
Layer-order and crystal-orientation resolved atomic CN(z), optimal E
ν (z), atomic E
ν (0) and its bulk shift
E
ν (12). Sublayers S
i of the same registry
share their common z value regardless of the chemical composition
z
Pd 3d
5/2
Rh 3d
5/2
Ir 4f
7/2
Al 2p
3/2
Au 4f
7/2
Ag 3d
5/2
−ε z (%)
δE z (%)
δE den (%)
−δE coh (%)
m
1 [17]
1 [34]
1 [39–41, 43] 1 [42]
1 [36]
1 [47]
E
ν (0)
0
330.261
302.163
56.367
72.146
80.726
363.022
σ
0.003
0.004
0.002
0.003
0.002
0.003
E
ν (12)
B
12
334.620
306.530
60.332
72.645
83.692
367.650
0
0
0
0
E
ν (12) –
–
4.359
4.367
3.965
0.499
2.866
–
(111)
S
2
6.31 334.88
306.79
60.571
72.675
84.057
367.93
5.63
5.97
26.08
44.28
S
1
4.26 335.18
307.08
60.84
72.709
83.863
368.24
11.31
12.75
61.60
59.97
D
3.14 –
–
–
–
368.63
17.45
21.15
115.39
68.30
(001)
S
2
5.73 334.94
306.85
60.624
72.682
84.099
367.99
6.83
7.33
32.70
48.75
S
1
4.00 335.24
307.15
60.898
72.716
83.902
368.31
12.44
14.20
70.09
61.93
(110)
S
2
5.40 334.98
306.89
–
–
84.122
–
7.62
8.25
37.33
51.29
S
1
3.87 335.28
307.18
–
–
83.929
–
13.05
15.02
74.99
62.91
(210)
S
3
5.83 –
–
60.613
–
–
–
6.60
7.07
31.43
47.98
S
2
4.16 –
–
60.861
–
–
–
11.72
13.28
64.68
60.73
S
1
2.97 –
–
61.251
–
–
–
18.78
23.12
129.77
69.53
D denotes defect. With the optimal z and known m
value, one can readily derive the bond strain
ε z
= C
z ,
−1, relative increases of bond energy
δE z
= C −m
z
− 1,
binding energy density
δE den
= C
−(m+τ
)
z
− 1, and the atomic cohesive energy
δE coh
= z
ib C −m
z
− 1 in the respective sublayer accordingly. One can obtain
these quantities in the subsequent analysis. The energy unit is in eV
67
Table 4.1
Layer-order and crystal-orientation resolved atomic CN(z), optimal E
ν (z), atomic E
ν (0) and its bulk shift
E
ν (12). Sublayers S
i of the same registry
share their common z value regardless of the chemical composition
z
Pd 3d
5/2
Rh 3d
5/2
Ir 4f
7/2
Al 2p
3/2
Au 4f
7/2
Ag 3d
5/2
−ε z (%)
δE z (%)
δE den (%)
−δE coh (%)
m
1 [17]
1 [34]
1 [39–41, 43] 1 [42]
1 [36]
1 [47]
E
ν (0)
0
330.261
302.163
56.367
72.146
80.726
363.022
σ
0.003
0.004
0.002
0.003
0.002
0.003
E
ν (12)
B
12
334.620
306.530
60.332
72.645
83.692
367.650
0
0
0
0
E
ν (12) –
–
4.359
4.367
3.965
0.499
2.866
–
(111)
S
2
6.31 334.88
306.79
60.571
72.675
84.057
367.93
5.63
5.97
26.08
44.28
S
1
4.26 335.18
307.08
60.84
72.709
83.863
368.24
11.31
12.75
61.60
59.97
D
3.14 –
–
–
–
368.63
17.45
21.15
115.39
68.30
(001)
S
2
5.73 334.94
306.85
60.624
72.682
84.099
367.99
6.83
7.33
32.70
48.75
S
1
4.00 335.24
307.15
60.898
72.716
83.902
368.31
12.44
14.20
70.09
61.93
(110)
S
2
5.40 334.98
306.89
–
–
84.122
–
7.62
8.25
37.33
51.29
S
1
3.87 335.28
307.18
–
–
83.929
–
13.05
15.02
74.99
62.91
(210)
S
3
5.83 –
–
60.613
–
–
–
6.60
7.07
31.43
47.98
S
2
4.16 –
–
60.861
–
–
–
11.72
13.28
64.68
60.73
S
1
2.97 –
–
61.251
–
–
–
18.78
23.12
129.77
69.53
D denotes defect. With the optimal z and known m
value, one can readily derive the bond strain
ε z
= C
z ,
−1, relative increases of bond energy
δE z
= C −m
z
− 1,
binding energy density
δE den
= C
−(m+τ
)
z
− 1, and the atomic cohesive energy
δE coh
= z
ib C −m
z
− 1 in the respective sublayer accordingly. One can obtain
these quantities in the subsequent analysis. The energy unit is in eV