4.5 Summary
75
2
4
6
8
10
1 2
0
10
20
30
Relative change (%)
Atomic CN (z)
-Strain
BE shift
BOLS
fcc structure
2
4
6
8
10
12
0
20
40
60
80
100
120
Relative change (%)
Atomic CN (z)
E D
-E C
BOLS
fcc structure
2
4
6
8
10
12
0
10
20
30
Relative change (%)
Atomic CN (z)
-Strain
BE shift
BOLS
bcc structure
2
4
6
8
10
12
0
20
40
60
80
100
120
Relative change (%)
Atomic CN (z)
E D
-E C
BOLS
bcc structure
2
4
6
8
10
1 2
0
10
20
30
Relative change (%)
Relative change (%)
Atomic CN (z)
-Strain
BE shift
BOLS
hcp structure
2
4
6
8
10
1 2
0
20
40
60
80
100
120
140
Atomic CN (z)
E D
-E C
BOLS
hcp structure
(a)
(b)
(c)
(d)
(e)
(f)
Fig. 4.12 Consistency between the BOLS-TB predicted (solid curves) and the XPS derived zdependent bond strain, ν (12), atomic cohesive energy E coh , and energy density E den of (a,
b) fcc-, (c, d) bcc-, and (e, f) hcp-structured solid skins. Reprinted with permission from [73]
Copyright 2015 American Chemical Society