Simulated STM images

Figure4.4 c(2 x 2)A structure. Left panel structural model. Right top panel corresponding simulated STM image (VB = + 1.30V, / = 0.04nA). The protrusions correspond to oxygen couples, whereas the depressions are the hollow sites surrounded by O—H complexes. Right bottom panel simulated current profiles along [00 1] at decreasing (light blue to red) tip-surface distances. (Reprinted with permission from Ref. [18].)...

Figure 4.10 Simulated STM images (sample bias 1V) at constant density (2.5 x 10-6e/B3) of the (a) hydroxylated and (b) reduced (1 1 0) rutile Ti02 surface (one OH group and one oxygen vacancy, respectively) obtained with B3LYP localized basis set calculation. (Reprinted with permission from Ref. [20].)...

The combination of state-of-the-art first-principles calculations of the electronic structure with the Tersoff-Hamann method [38] to simulate STM images provides a successful approach to interpret the STM images from oxide surfaces at the atomic scale. Typically, the local energy-resolved density of states (DOS) is evaluated and isosurfaces of constant charge density are determined. The comparison between simulated and measured high-resolution STM images at different tunneling... 

Figure6.7 (a) STM image of (5 x /SJ-rectvanadium oxide islands on Rh(l 1 1) (1000A x 1000A, + 1.5 V, 0.1 nA). Inset enlarged section of an (5 x 03)-rect island (70A x 70 A, +0.5 V, 0.1 nA) (b) DFT-derived model of the (5 x. y3)-rect structure, unit cell and structural units are indicated (V green, O red, Rh gray). Inset simulated STM image. (Reproduced with permission from Refs [18, 101].)...

Figure 2. Simulated STM images of the non-rebonded Sb step edge, (a) the filled-state image and (b) the empty-state image, both under high-current conditions.

STM simulations. STM image simulations were performed with the GREEN code [31,32]. The STM current is evaluated within a one-electron... 

Finally at this stage we point out several important issues that remain to be resolved. In particular, existing STM data indicates that ethylene adsorbs exclusively at Ag-3 sites. As shown above DFT, however, indicates that ethylene should also adsorb at Ag-1 sites in addition to the Ag-3 sites. This apparent discrepancy is as yet unresolved. In addition the contrast of the ethylene molecule in the simulated STM images (not shown) is severely overestimated (by about a factor of two). See [50] for a brief discussion on this later issue. 

Fig. 16 High-resolution, constant-current simulated STM images for a surface-adsorbed C50 molecule. The distribution of the orbitals into doublets and singlets has been induced by a surface with Qv site symmetry...

Fig. 2.2. (a) STM image of small Au clusters on Ti02. Vacancies are marked with squares, (b) Simulated STM image of a single Au atom trapped in an oxygen vacancy, (c) Line profiles comparing DFT theoretical and experimental results. Reproduced from [34]. Copyright 2003 American Physical Society... 

Fig. 22 (a) DFT-optimized triangular arrangement and (b) simulated STM image of PySSPy molecules adsorbed to an Au(lU) surface, (c) The adsorbed molecule on the Au(lll) surface as a schematic model. Above the light marked surface atoms, the S-S axis of the molecules lies the arrows indicate the orientation of the N-N-axis. Reprinted with permission from ref. 190. Copyright 2013 American Chemical Society. 

Figure 13.27 Filled-state STM images of GaSb(OOl) showing the (1 x 5) reconstruction. (a) A region of 8 x 8nm, (b) an enlarged part of 4.8 x 4.8nm, (c) a ball-and-stick model of the proposed structure, and (d) a simulated STM image based on...

X l)/(2 X 2) surface (a) and the simulated one for the hydrogen-terminated model from Figure 13.51 (b). The simulated STM image consists of oppositely... 

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