Fig. 4: DFT calculated interactions between metallic tip and h-BN. | Communications Materials

Fig. 4: DFT calculated interactions between metallic tip and h-BN.

From: Unidirectional alignment and orientation pinning mechanism of h-BN nucleation on Ir(111) via reactive probe atomic force microscopy

Fig. 4

a DFT calculation derived ∆f(z) curve on B and N atom of h-BN nanoplate with n = 4 by ultilizing a W tip. Inset: the calculated interaction energies (Eint) on B and N (hollow stars), and the fitting curves (solid lines) by Morse potential. b PDOS of W-tip, and differential PDOS of B atom and N atom during the tip approaching (The differential PDOS of B and N shown here is calculated by PDOSz=7.65 Å – PDOSz=8.95 Å). c, d Charge density difference of h-BN nanoplate with z = 8.95 Å and z = 7.65 Å for tip on (c) N atom and d B atom. The isosurface energy is 0.012 e bohr−3, where blue and red mean accumulation and depletion of charge densities, respectively.

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