Figure 8a shows the in-plane charge density for all models. In-plane alignment does indeed have a great effect upon the charge density; A N GSK126 cell line models exhibit large low-density central regions (away from the donors) whilst B N have high-density pathways in one direction, and C N show the greatest extent of high-density regions. Figure 8 Local density of states: top-down view. (a) Charge density (all models), line-averaged along [001] and normalised such that their

values’ ranges are each [0,1]. (b) Charge densities of N ∈ 4,80 models, normalised to |Ψ2| = 1. Differences also shown, on two scales. To focus on bilayer-specific effects, N = 4 and 80 models were rescaled, and their differences are shown in Figure 8b. The electronic density reorganises as the layers approach, in a type-dependent manner. The magnitude of the rearrangement is ≤ 20% of the single-layer density. Consideration Seliciclib solubility dmso of disorder As mentioned earlier, though the main focus of this work is perfectly ordered systems, recent attention has been given to disorder. Here, we consider how these ordered results can contribute to that discussion. As it is useful to recall which calculations have been previously performed in the literature, Table 2 summarises the state of the field and introduces terminology to distinguish between

the various models. Table 2 Listing of ab initio Vadimezan nmr works in this field covering systems with 1/4 ML phosphorus density Model type SZP DZP System Arrangement Bulk   Niclosamide bulk-SZP [14, 16] bulk-DZP [16]   Ordered δ-SZP-ord [14, 16] δ-DZP-ord [16, 19] δ Disordered δ-SZP-dis [14, 23] δ-DZP-dis [23]   Mixed-pseudo δ-SZP-mix [14, 23] δ-DZP-mix [23] δ n∈2..5 Ordered   δ n -DZP-ord [19]   Ordered δ δ-SZP-ord [23] δ δ-DZP-ord a δ δ Disordered δ δ-SZP-dis [23] Intractable   Mixed-pseudo δ δ-SZP-mix [23]   δ-wire Ordered   δ-wire-DZP-ord [21]   Staggered  

δ-wire-DZP-stag [21] δ refers to a single- δ-layer system, δ n to n multiple adjacent δ layers, δδ to the bilayer systems considered here, and δ-wire to the dually confined monolayer nanowires considered in [21]. Note that further subtleties, such as the vertical separation and in-plane alignment considered here, could form a third (or fourth) tier of model nomenclature, but are omitted for brevity here. aRefers to this work. Interacting δ layers have recently been studied from the point of view that current experimental systems involve some inherent level of disorder [23]. Whilst it is recognised that a complete DZP model of interacting quasi-disordered bilayers is currently intractable (let alone incorporating disorder on any realistic scale), they offered the rational approach of contrasting a DZP model of a single quasi-disordered δ layer against an SZP model and then extending the SZP model to cover a quasi-disordered bilayer.