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Adsorption configuration effects on the surface diffusion of large organic molecules: The case of Violet Lander
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10.1063/1.3512623
/content/aip/journal/jcp/133/22/10.1063/1.3512623
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/22/10.1063/1.3512623

Figures

Image of FIG. 1.
FIG. 1.

Structural representation of the Violet Lander (CH) along different direction views. The experimental and theoretical values of the major molecular dimensions L and W are displayed in Table 1 (see text for discussions).

Image of FIG. 2.
FIG. 2.

STM snapshots from the scanning of VL molecules adsorbed on Cu(110) surface. (a) and (b) Molecules with their main boards aligned with the [10] direction (labeled 1) do not diffuse; molecules rotated by 70 (labeled 2) are able to diffuse along the [10] direction. In the upper panels are showed zoomed images of rectangular sections of (a) and (b), respectively. (c) and (d) 3D-graphical atomistic representation of the VL in its (c) aligned and (d) 70 rotated configurations with respect to the [10] Cu(110) surface direction. The STM images represent raw data, no image processing was done after acquisition.

Image of FIG. 3.
FIG. 3.

Relative total energy profile of a VL molecule deposited on a Cu(110) surface as a function of the angle between the main axis of the molecule and the [10] direction (see Fig. 2). For each angle, the molecule is optimized with its board or central ring being frozen.

Image of FIG. 4.
FIG. 4.

Relative total energy profile of a VL molecule deposited on Cu(100) and Cu(111) surfaces as a function of the angle between the molecule main axis and the [010] and 1] directions, respectively.

Image of FIG. 5.
FIG. 5.

Energy profile for the VL molecule displacement onto the Cu(110) surface, along the [10] direction in the rotated and nonrotated geometries.

Image of FIG. 6.
FIG. 6.

Force profile, as a function of time, as a result of the interaction between the VL molecule in the (a) nonrotated and (b) rotated geometries, and the Cu(110) surface. Times corresponding to 1.8, 4.8, and 15 ps as a result of the initial impulse are shown by arrows.

Image of FIG. 7.
FIG. 7.

Root mean displacement (RMD) of rotated (dot pointed curve) and nonrotated (fill curve) VL. The diffusion coefficient associated from curves are cms and cms for nonrotated and rotated VL, respectively.

Image of FIG. 8.
FIG. 8.

Schematic view of a VL molecule in its (a) nonrotated and (b) 70 rotated configurations with respect to the [10] Cu(110) surface direction. Insets 1 and 2 show structural details of the hydrogen atoms fitting into the hollow sites of the Cu(110) surface, in the nonrotated geometry. When the board slides, the legs rotate easily around the sigma bonds (σ) inducing the hydrogen atoms (H) to remain in the hollow sites.

Image of FIG. 9.
FIG. 9.

Schematic view of the VL molecule for the nonrotated configuration on (a) Cu(100) and (b) Cu(111) surfaces, respectively. The different hydrogen atom orientations in relation to the Cusurface atoms are clearly visible. Insets 1 and 2 show detailed views of the poor matching between the hydrogen atoms at the bottom of the legs and the hollow sites of Cu(100) and Cu(111) surfaces,respectively. In comparison with the Cu(110) (Fig. 8), the hollow sites of Cu(100)and Cu(111) are shallower.

Tables

Generic image for table
Table I.

Violet Lander dimensions (Fig. 1), in angstrom, optimized with classical molecular mechanics [universal force field (Ref. 39)], semiempirical AM1 method (Ref. 46), DFT-LDA-Siesta (Refs. 47 and 48), and DFT-LDA-DMol (Refs. 49–51).

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/content/aip/journal/jcp/133/22/10.1063/1.3512623
2010-12-10
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adsorption configuration effects on the surface diffusion of large organic molecules: The case of Violet Lander
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/22/10.1063/1.3512623
10.1063/1.3512623
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