Figure 1: Atomic structure of the methanol layer. | Nature Communications

Figure 1: Atomic structure of the methanol layer.

From: Adsorbate-induced lifting of substrate relaxation is a general mechanism governing titania surface chemistry

Figure 1

(a) Energetically most favourable layer of intact methanol molecules at 2/3 ML surface coverage as obtained from the DFT calculations. Ti, O, C and H atoms are shown in grey, red, black and cyan. The L(1 × 3) unit cell is indicated by solid lines. Consecutive [001]-rows are shifted by one lattice constant along [001] due to substrate-mediated repulsions between molecules along the -direction. (b) Diffraction pattern of a L(1 × 3) unit cell. (c) HAS angular distributions of the clean and methanol-covered surface reveal a L(1 × 3) unit cell.

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