Table 1.

Total energy (E _tot in eV/unit cell) and Cohesive energies (E _coh in eV/atom) of the functionalized Sc₂CT₂ (T = -O, -OH, -F) MXenes.

MXenes	Total energy E tot			Cohesive energies E coh
geometry	Sc2CO2	Sc2C(OH)2	Sc2CF2	Sc2CO2	Sc2C(OH)2	Sc2CF2
I	−40.58	−49.13	−37.88	6.38	5.46	6.25
II	−39.24	−48.36	−36.67	6.11	5.35	6.01
III	−39.90	−48.77	−37.33	6.24	5.41	6.14

The most stable geometry is highlighted in bold.