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

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

n layers	d_interlayer	d_layer [meV/atom]
Structural parameters of n-layered Ti₂NO₂
1L	–	2.595
2L	5.022	2.594
3L	4.978	2.594
4L	4.957	2.593
5L	4.960	2.593
BULK	4.944	2.591

D_layer and d_interlayer indicate the vertical distance between the Ti atoms within the same layer and the Ti atoms from adjacent layers (see Fig. 4a), respectively

ISSN: 1477-3155