Fig. 3.
Electronic charge density distribution (10-5 e Å -3) for the BGS of the considered 8 trilayer systems. (A) Ob-vac, (B) one Tiint between the fourth and fifth trilayers, (C) Ob-vac modeled together with one Tiint between the fourth and fifth TiO2(110) trilayers (Ob-vac + Tiint). Blue intersections indicate Ti atoms and red intersections O atoms. Tiint is shown as a blue sphere. The positions of Ob-vac and Tiint are marked by the black arrows. Different colors have been used to distinguish between Tiint-donated (black, gray, green, orange), and surface Ob-vac induced (purple, blue) BGS. (D) Single-state energy level diagram with respect to the CB onset (E-E CB∗ = 0) for the BGS in A–C after vacuum level electrostatic alignment. Up and down arrows refer to the modeled spin of the specific state. The same BGS color labelling has been used for all the displayed A–F panels. (E and F) For clarity, the hybridized BGS of Ob-vac + Tiint (orange and purple) circled in C, are redisplayed with the omission of the orange in E and purple in F BGS.