92
5 Adatoms, Defects, and Kink Edges
-62.5 -62.0 -61.5 -61.0 -60.5 -60.0
DOS
15
20
47
59
BE(eV)
(c)
Mo n
-6
-4
-2
0
LDOS
BE(eV)
15
20
47
59
(d)
(a)
(b)
Mo n
Fig. 5.9 DFT derived coordination-resolved W(5d 5 6 1 ) valence DOS for a W(110) and b W(320)
skins. Polarization of the edge atom (atom E) becomes more significant than that of atoms in the flat
surface (atom 1) and those in the subsequent sublayers. Size-resolved c 4s core band entrapment
and d 4d 5 5s 1 valence band polarization of Mo n clusters. Reprinted with permission from [48, 50].
Copyright 2012 Elsevier. Copyright 2015 The Royal Society of Chemistry
Table 5.1 DFT derived W skin bond contraction [48], which follows the trend of BOLS prediction
though DFT usually underestimates the extent of bond strain [49]
Bond position
Strain (%)
W(110)
1–2
−3.28
2–3
−0.36
W(320)
E–1
−5.84
E–2
−5.47
2–3
−0.07
W(540)
E–1
−4.74
E–2
−5.84
2–3
−0.29
5 Adatoms, Defects, and Kink Edges
-62.5 -62.0 -61.5 -61.0 -60.5 -60.0
DOS
15
20
47
59
BE(eV)
(c)
Mo n
-6
-4
-2
0
LDOS
BE(eV)
15
20
47
59
(d)
(a)
(b)
Mo n
Fig. 5.9 DFT derived coordination-resolved W(5d 5 6 1 ) valence DOS for a W(110) and b W(320)
skins. Polarization of the edge atom (atom E) becomes more significant than that of atoms in the flat
surface (atom 1) and those in the subsequent sublayers. Size-resolved c 4s core band entrapment
and d 4d 5 5s 1 valence band polarization of Mo n clusters. Reprinted with permission from [48, 50].
Copyright 2012 Elsevier. Copyright 2015 The Royal Society of Chemistry
Table 5.1 DFT derived W skin bond contraction [48], which follows the trend of BOLS prediction
though DFT usually underestimates the extent of bond strain [49]
Bond position
Strain (%)
W(110)
1–2
−3.28
2–3
−0.36
W(320)
E–1
−5.84
E–2
−5.47
2–3
−0.07
W(540)
E–1
−4.74
E–2
−5.84
2–3
−0.29