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.

From: Functional Group Effects on the Photoelectronic Properties of MXene (Sc2CT2, T = O, F, OH) and Their Possible Photocatalytic Activities

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

  1. The most stable geometry is highlighted in bold.
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