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77957859023
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Note the permutation of axes. In this text, the z axis is perpendicular to the molecular plane (xy). Conventionally, for the D 2 h group, z is the main axis of the TCNQ molecule and the axis perpendicular to the molecular plane is x.
-
Note the permutation of axes. In this text, the z axis is perpendicular to the molecular plane (xy). Conventionally, for the D 2 h group, z is the main axis of the TCNQ molecule and the axis perpendicular to the molecular plane is x.
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37
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77951672548
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Charge-transfer-induced Structural Rearrangements at Both Sides of Organic/Metal Interfaces
-
Tseng, T.-C.; Urban, C.; Wang, Y.; Otero, R.; Tait, S. L.; Alcami, M.; Ecija, D.; Trelka, M.; Gallego, J. M.; Lin, N.; Konuma, M.; Starke, U.; Nefedov, A.; Woll, C.; Herranz, M. A.; Martin, F.; Martin, N.; Kern, K.; Miranda, R. Charge-transfer-induced Structural Rearrangements at Both Sides of Organic/Metal Interfaces Nat. Chem. 2010, 2, 374
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40
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77957871589
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notes
-
We simulate STM images by using a new version of the GREEN code (ref 36), which is based on a Green's function representation and uses a fully ab initio description of both the sample and the tip (with the tunneling Hamiltonian and overlap matrix elements between the tip and the sample described by the Slater-Koster parameters fitted for the simulated system). In the simulation, a Pt tip with a pyramidal shape with the Pt(100) plane parallel to the surface is adopted.
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41
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0000231795
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See also
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