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(a) Geometry optimization of over Ag surface lead to a more stable structure . (b) Experimentally measured (Ref. 2) conductance-STM map and theoretically computed electric density for over Ag surface system at external voltage (1) −0.75, (2) 0.10, (3) 0.70, (4) 1.05, (5) 1.30, and (6) 1.60 V.
(a) Calculated density of vibrational modes (bottom black bars), and IETS spectra (middle gray/red bars) at the position marked of the optimized , together with the experimental IETS (top black curve). The left inset graph lists the atomic motions of the vibration mode at 61.6 meV. (b) Theoretically computed IETS spatial map of the highest IETS peak in (61.6 mV) and (60.6 mV) system, respectively. The measured map for the dominated IETS peak at 60 mV in experiments was illustrated together. (c) Calculated density of vibrational modes (bottom black bars), and IETS spectra (top gray/red bars) of the optimized . The left inset graph exhibits the atomic motions of the vibration mode at 61.6 meV. All the experimental results are extracted from Ref. 2.
Calculated IETS spectra for (middle black bars) and (bottom gray/red bars) structures. Experimental IETS (top black curve) (Ref. 2) is included for comparison. The atomic motions of the vibration mode at 61.6 meV are shown in the inset.
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