Fig. 4
From: Structural, electronic and thermodynamic properties of triatomic borate-terminated MXene surfaces
Charge analysis for monolayered Ti-based MXenes. (a–c) Planar-averaged charge density difference (PA-CDD) along the out-of-plane (z) direction, comparing BO\(_{2}\) (solid line) and Cl (dotted line) terminations. Positive PA-CDD indicates electron accumulation, whereas negative values reflect electron depletion, both relative to the combined reference state of bare MXene and isolated termination species. Colors along the lines change progressively according to distinct atomic planes encountered along the z-coordinate: green for Cl, blue for Ti, red for O, golden for B, and brown for C. The vacuum region is shaded in gray. (d–f) Corresponding Bader charges for Ti, C, and Cl/BO\(_{2}\) species, respectively. The higher positive charge of Ti and more negative charge of O/B in BO\(_{2}\)-MXenes reflect stronger electron transfer compared to Cl-MXenes.
