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Table 2 Structural parameters of n-layers of Ti2NO2. Methods of computation: GGA + U(U = 5 eV, J = 1 eV), Grimme correction (DFT + D2)

From: Multilayered stable 2D nano-sheets of Ti2NTx MXene: synthesis, characterization, and anticancer activity

n layersdinterlayerdlayer [meV/atom]
Structural parameters of n-layered Ti2NO2
1L2.595
2L5.0222.594
3L4.9782.594
4L4.9572.593
5L4.9602.593
BULK4.9442.591
  1. Dlayer and dinterlayer indicate the vertical distance between the Ti atoms within the same layer and the Ti atoms from adjacent layers (see Fig. 4a), respectively