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The proposed model and theoretical simulation results for FTBC-C4 by DFT. (A and B) Top view of the optimized model of single molecule and periodic structure of monolayer on HOPG. Red (A) and blue (B) arrows indicate the “down” and “up” conformations respectively as in Fig. 2. (C and D) Side views of A (C) and B (D), respectively. (E) Simulation result of STM image on the base of B.
