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Density functional theory simulations with conventional (PBE) and hybrid(HSE06) functionals were performed to investigate the structural and electronicproperties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ =1--9) with surfaces terminated by O, F, H, and OH groups. We find that PBE andHSE06 give similar results. Without functional groups, MXenes have magneticallyordered ground states. All the studied materials are metallic except for\ce{Ti_{2}CO_{2}}, which we predict to be semiconducting. The calculateddensity of states at the Fermi level of the thicker MXenes ($n$ $\geqslant$ 5)is much higher than for thin MXenes, indicating that properties such aselectronic conductivity and surface chemistry will be different. In general,the carbides and nitrides behave differently with the same functional groups.

Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers