Table 2 Frequencies of the local vibrational modes, in cm−1, of the TiVCTx MXene with different surface terminations, calculated in ref.137 and measured in ref.136

From: First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes

 

TiVC

TiVCF2

TiVC(OH)2

TiVCO(OH)

TiVCFO

TiVCF(OH)

Experiment

A1

569.7

638.3

3625.2

3641.3

716.4

3642.7

3600 (1%)

A1

329.9

519.4

3602.3

692.6

594.0

677.9

670 (1%)

A1

 

453.4

664.5

602.0

471.6

555.6

540 (3%)

A1

 

262.7

561.1

505.1

308.3

480.1

475 (1%)

A1

  

499.8

286.2

 

276.8

 

A1

  

295.0

    

E

667.9

696.3

749.0

604.2

644.6

737.9

 

E

230.3

281.0

418.3

404.3

366.9

387.5

400 (−3%)

E

 

226.9

401.2

367.0

186.3

333.2

325 (3%)

E

 

191.0

329.8

237.2

142.9

234.8

250 (−6%)

E

  

306.5

152.8

 

199.7

195 (2%)

E

  

211.1

    
  1. The first column indicates the mode type and the first row the surface termination. The percentage deviation of the values calculated for TiVCF(OH) from the experimental values is shown in parenthesis.
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