128
6 Atomic Chains, Clusters, and Nanocrystals
Table 6.9 The average effective CN, core level shift E z , CN density z ib , bond strain ε z , relative
bond energy δE z and relative energy density δE den in various registries of Rb and Cs clusters with
GGA functions [85]
Atom position
E 4p (i)
z
E z
z ib (%)
−ε z (%)
Rb 28
1
13.374
2.197
0.480
18.308
27.186
2
13.267
2.575
0.373
21.458
22.485
3
13.214
2.836
0.320
23.633
19.926
4
13.214
2.836
0.320
23.633
19.926
5
13.054
4.320
0.160
36
11.066
6
12.894
12
0
100
0
Rb 44
1
13.368
1.949
0.582
16.242
31.160
2
13.262
2.209
0.476
18.408
27.014
3
12.998
3.659
0.212
30.492
14.152
4
12.786
12
0
100
0
Rb 46
1
13.403
3.169
0.268
26.408
17.243
2
13.349
3.638
0.214
30.317
14.268
3
13.295
4.320
0.160
36
11.066
Rb 55
1
13.371
2.836
0.320
23.633
19.926
2
13.211
4.320
0.160
36
11.066
3
13.051
12
0
100
0
Atom position
E 5p (i)
z
E z
z ib (%)
−ε z (%)
Cs 28
1
11.102
2.527
0.462
21.058
23.010
2
10.972
3.110
0.332
25.917
17.678
3
10.918
3.470
0.278
28.917
15.244
4
10.918
3.470
0.278
28.917
15.244
5
10.825
4.417
0.185
36.808
10.689
6
10.640
12
0
100
0
Cs 44
1
11.089
2.048
0.646
17.067
29.470
2
10.905
2.527
0.462
21.058
23.010
3
10.721
3.470
0.278
28.917
15.244
4
10.443
12
0
100
0
Cs 46
1
11.091
3.470
0.278
28.917
15.244
2
10.998
4.417
0.185
36.808
10.689
3
10.906
6.287
0.093
52.397
5.673
Cs 55
1
11.013
2.901
0.371
24.175
19.356
2
10.920
3.470
0.278
28.917
15.244
3
10.642
12
0
100
0