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Oxygen monomers and dimers at gas-phase and Ag(111)-supported nanographenes: A density functional theory study
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Image of FIG. 1.
FIG. 1.

(a) at an fcc-hollow site with different orientations. (b) Total energy E against the adsorbate-substrate separation h from single point energy calculations of (C6H6), (C24H12), and (C54H18) at Ag(111).

Image of FIG. 2.
FIG. 2.

(a) at a hcp-hollow site on Ag(111). (b) (Scaled) PDOS onto the pz orbitals of two carbon atoms marked with red and blue filled circles, (scaled) PDOS onto the d and s orbitals of three first layer Ag atoms close to the carbon atom marked with the red filled circle, both in the gas-phase (gas) and on-surface (Ag) cases.

Image of FIG. 3.
FIG. 3.

Diffusion of oxygen between bridge sites 1, 2, and 3 of . indicates the transition from i to j. Energy barrier (in eV) is shown underneath.

Image of FIG. 4.
FIG. 4.

(a) Geometry of the oxygen atom and its neighboring carbon atoms in the IS and TS of transition 1 3 of oxygen on , bond-lengths in Å numbers in brackets correspond to the on-surface case. (b) Top panels: PDOS on to the oxygen atom and one of its carbon bonding partners, the gas-phase energy levels aligned using the vacuum level reference. Notation indicates the position of the anti-bonding state mentioned in the text. Bottom panel: In the TS, PDOS onto the pz orbital of C2 in the gas-phase (gas) and the on-surface (Ag) cases, and (scaled) PDOS onto the d orbitals of three nearest neighboring Ag atoms of C2 in the on-surface case.

Image of FIG. 5.
FIG. 5.

Potential energy surface of an oxygen atom placed 1.4 Å above the central carbon hexagon of gas-phase and on-surface .

Image of FIG. 6.
FIG. 6.

Diffusion of an oxygen atom from site 1 to sites 2 and 3 in the presence of another oxygen atom (denoted by O) on the central ring of and : arrows indicates diffusion directions, ΔE ij  = E j E i (in eV) indicates the difference in energy between geometries i and j, (in eV) indicates the barrier of the transition.

Image of FIG. 7.
FIG. 7.

Dimeric oxygen configurations 3 (a) and (b) and 1 (c) of gas-phase and on-surface : tilt view (a) and side view (b) and (c). The surface is not implicitly displayed.


Generic image for table
Table I.

Total energy E (in eV, relative to the lowest one) at different adsorption sites, binding energy ΔE (in eV), and molecule-surface equilibrium distance of the systems of (C6H6), (C24H12), and (C54H18) on Ag(111).

Generic image for table
Table II.

Structural parameters of the diffusing oxygen atom and its carbon bonding partners in transition in the case of (atomic notations are provided in Fig. 4(a) ).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Oxygen monomers and dimers at gas-phase and Ag(111)-supported nanographenes: A density functional theory study