124
6 Atomic Chains, Clusters, and Nanocrystals
Intensity(a.u.)
BE(eV)
Experiment
BOLS
B
S 2
S 1
Li1s (110)
hv = 75 eV
(a)
55.0
55.5
56.0
56.5
Li 1s (eV)
N -1/3
DFT
BOLS
19
26
38
57
14
24
25
34
35
(d)
Intensity(a.u.)
BE(eV)
Experiment
BOLS
B
S 2
S 1
Na 2p (110)
hv = 45 eV
(b)
30.5
31.0
31.5
32.0
Na 2p (eV)
N -1/3
DFT
Exp
BOLS
13
25
30
32
53
3000
5000
Bulk
(e)
0.0
0.5
1.0
1.5
2.0
2.5
3.0
(c)
Intensity (a.u.)
BE(eV)
K (110) 3p
hv=70eV
Experiment
BOLS
B
S 2
S 1
54.0
54.5
55.0
55.5
56.0
56.5
0.0
0.1
0.2
0.3
0.4
30.4
30.6
30.8
31.0
31.2
0.0
0.1
0.2
0.3
0.4
18.0
18.4
18.8
19.2
0.0
0.1
0.2
0.3
0.4
18.4
18.6
18.8
19.0
19.2
(f)
K 3p (eV)
N -1/3
DFT
Exp
BOLS
Bulk
3800
1900
650
90
55
54
25
24
13
47
Fig. 6.19 Layer-order-resolved (110) skin XPS of a Li 1s [86], b Na 2p [87], c K 3p [88] and the
DFT derived size-selected free d Li N , e Na N (exp [92]), and f K N (exp [94]) clusters. Reprinted
with permission from [83–85]. Copyright 2015 Elsevier and The Royal Society of Chemistry
resolved ZPS of the inset confirms that lower beam energy reveals more information
from the skin the higher energy beams [136].
Figure 6.21 and Table 6.9 features the DFT derived, atomic site-resolved, energy
shift of the local DOS for Rb and Cs clusters [85]. Results show consistently that
these clusters follow the BOLS Prediction on the lattice strain, bond energy and the
core level positions.